3-(bromomethyl)-1-[(2-chlorophenyl)methyl]pyrazole;(2-chlorophenyl)methyl 1-[(2-chlorophenyl)methyl]pyrazole-3-carboxylate;[1-[(2-chlorophenyl)methyl]pyrazol-3-yl]methanol;2-[[1-[(2-chlorophenyl)methyl]pyrazol-3-yl]methyl]isoindole-1,3-dione;methane;1H-pyrazole-5-carboxylic acid

C64H57BrCl5N11O7 — CID 158364959

IUPAC3-(bromomethyl)-1-[(2-chlorophenyl)methyl]pyrazole;(2-chlorophenyl)methyl 1-[(2-chlorophenyl)methyl]pyrazole-3-carboxylate;[1-[(2-chlorophenyl)methyl]pyrazol-3-yl]methanol;2-[[1-[(2-chlorophenyl)methyl]pyrazol-3-yl]methyl]isoindole-1,3-dione;methane;1H-pyrazole-5-carboxylic acid
SMILESC.Clc1ccccc1Cn1ccc(CBr)n1.O=C(O)c1ccn[nH]1.O=C(OCc1ccccc1Cl)c1ccn(Cc2ccccc2Cl)n1.O=C1c2ccccc2C(=O)N1Cc1ccn(Cc2ccccc2Cl)n1.OCc1ccn(Cc2ccccc2Cl)n1
InChIInChI=1S/C19H14ClN3O2.C18H14Cl2N2O2.C11H10BrClN2.C11H11ClN2O.C4H4N2O2.CH4/c20-17-8-4-1-5-13(17)11-22-10-9-14(21-22)12-23-18(24)15-6-2-3-7-16(15)19(23)25;19-15-7-3-1-5-13(15)11-22-10-9-17(21-22)18(23)24-12-14-6-2-4-8-16(14)20;12-7-10-5-6-15(14-10)8-9-3-1-2-4-11(9)13;12-11-4-2-1-3-9(11)7-14-6-5-10(8-15)13-14;7-4(8)3-1-2-5-6-3;/h1-10H,11-12H2;1-10H,11-12H2;1-6H,7-8H2;1-6,15H,7-8H2;1-2H,(H,5,6)(H,7,8);1H4
InChIKeyGTXPMRPWAHKNGX-UHFFFAOYSA-N
MW1349.40 g/mol
LogP14.28
Rot. Bonds16

About 3-(bromomethyl)-1-[(2-chlorophenyl)methyl]pyrazole;(2-chlorophenyl)methyl 1-[(2-chlorophenyl)methyl]pyrazole-3-carboxylate;[1-[(2-chlorophenyl)methyl]pyrazol-3-yl]methanol;2-[[1-[(2-chlorophenyl)methyl]pyrazol-3-yl]methyl]isoindole-1,3-dione;methane;1H-pyrazole-5-carboxylic acid

3-(bromomethyl)-1-[(2-chlorophenyl)methyl]pyrazole;(2-chlorophenyl)methyl 1-[(2-chlorophenyl)methyl]pyrazole-3-carboxylate;[1-[(2-chlorophenyl)methyl]pyrazol-3-yl]methanol;2-[[1-[(2-chlorophenyl)methyl]pyrazol-3-yl]methyl]isoindole-1,3-dione;methane;1H-pyrazole-5-carboxylic acid (PubChem CID 158364959) has the molecular formula C64H57BrCl5N11O7 and a molecular weight of 1349.40 g/mol. Its IUPAC name is 3-(bromomethyl)-1-[(2-chlorophenyl)methyl]pyrazole;(2-chlorophenyl)methyl 1-[(2-chlorophenyl)methyl]pyrazole-3-carboxylate;[1-[(2-chlorophenyl)methyl]pyrazol-3-yl]methanol;2-[[1-[(2-chlorophenyl)methyl]pyrazol-3-yl]methyl]isoindole-1,3-dione;methane;1H-pyrazole-5-carboxylic acid.

Molecular Properties

Compound Name3-(bromomethyl)-1-[(2-chlorophenyl)methyl]pyrazole;(2-chlorophenyl)methyl 1-[(2-chlorophenyl)methyl]pyrazole-3-carboxylate;[1-[(2-chlorophenyl)methyl]pyrazol-3-yl]methanol;2-[[1-[(2-chlorophenyl)methyl]pyrazol-3-yl]methyl]isoindole-1,3-dione;methane;1H-pyrazole-5-carboxylic acid
PubChem CID158364959
Molecular FormulaC64H57BrCl5N11O7
Molecular Weight1349.40 g/mol
Exact Mass1345.21
IUPAC Name3-(bromomethyl)-1-[(2-chlorophenyl)methyl]pyrazole;(2-chlorophenyl)methyl 1-[(2-chlorophenyl)methyl]pyrazole-3-carboxylate;[1-[(2-chlorophenyl)methyl]pyrazol-3-yl]methanol;2-[[1-[(2-chlorophenyl)methyl]pyrazol-3-yl]methyl]isoindole-1,3-dione;methane;1H-pyrazole-5-carboxylic acid
SMILESC.Clc1ccccc1Cn1ccc(CBr)n1.O=C(O)c1ccn[nH]1.O=C(OCc1ccccc1Cl)c1ccn(Cc2ccccc2Cl)n1.O=C1c2ccccc2C(=O)N1Cc1ccn(Cc2ccccc2Cl)n1.OCc1ccn(Cc2ccccc2Cl)n1
InChIInChI=1S/C19H14ClN3O2.C18H14Cl2N2O2.C11H10BrClN2.C11H11ClN2O.C4H4N2O2.CH4/c20-17-8-4-1-5-13(17)11-22-10-9-14(21-22)12-23-18(24)15-6-2-3-7-16(15)19(23)25;19-15-7-3-1-5-13(15)11-22-10-9-17(21-22)18(23)24-12-14-6-2-4-8-16(14)20;12-7-10-5-6-15(14-10)8-9-3-1-2-4-11(9)13;12-11-4-2-1-3-9(11)7-14-6-5-10(8-15)13-14;7-4(8)3-1-2-5-6-3;/h1-10H,11-12H2;1-10H,11-12H2;1-6H,7-8H2;1-6,15H,7-8H2;1-2H,(H,5,6)(H,7,8);1H4
InChIKeyGTXPMRPWAHKNGX-UHFFFAOYSA-N
XLogP14.28
TPSA221.17 Ų
H-Bond Donors3
H-Bond Acceptors15
Rotatable Bonds16
Heavy Atoms88
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001349.40
LogP ≤ 514.28
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1015

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-(bromomethyl)-1-[(2-chlorophenyl)methyl]pyrazole;(2-chlorophenyl)methyl 1-[(2-chlorophenyl)methyl]pyrazole-3-carboxylate;[1-[(2-chlorophenyl)methyl]pyrazol-3-yl]methanol;2-[[1-[(2-chlorophenyl)methyl]pyrazol-3-yl]methyl]isoindole-1,3-dione;methane;1H-pyrazole-5-carboxylic acid?
The IUPAC name of 3-(bromomethyl)-1-[(2-chlorophenyl)methyl]pyrazole;(2-chlorophenyl)methyl 1-[(2-chlorophenyl)methyl]pyrazole-3-carboxylate;[1-[(2-chlorophenyl)methyl]pyrazol-3-yl]methanol;2-[[1-[(2-chlorophenyl)methyl]pyrazol-3-yl]methyl]isoindole-1,3-dione;methane;1H-pyrazole-5-carboxylic acid (CID 158364959) is 3-(bromomethyl)-1-[(2-chlorophenyl)methyl]pyrazole;(2-chlorophenyl)methyl 1-[(2-chlorophenyl)methyl]pyrazole-3-carboxylate;[1-[(2-chlorophenyl)methyl]pyrazol-3-yl]methanol;2-[[1-[(2-chlorophenyl)methyl]pyrazol-3-yl]methyl]isoindole-1,3-dione;methane;1H-pyrazole-5-carboxylic acid.
What is the SMILES notation for 3-(bromomethyl)-1-[(2-chlorophenyl)methyl]pyrazole;(2-chlorophenyl)methyl 1-[(2-chlorophenyl)methyl]pyrazole-3-carboxylate;[1-[(2-chlorophenyl)methyl]pyrazol-3-yl]methanol;2-[[1-[(2-chlorophenyl)methyl]pyrazol-3-yl]methyl]isoindole-1,3-dione;methane;1H-pyrazole-5-carboxylic acid?
The canonical SMILES for 3-(bromomethyl)-1-[(2-chlorophenyl)methyl]pyrazole;(2-chlorophenyl)methyl 1-[(2-chlorophenyl)methyl]pyrazole-3-carboxylate;[1-[(2-chlorophenyl)methyl]pyrazol-3-yl]methanol;2-[[1-[(2-chlorophenyl)methyl]pyrazol-3-yl]methyl]isoindole-1,3-dione;methane;1H-pyrazole-5-carboxylic acid is C.Clc1ccccc1Cn1ccc(CBr)n1.O=C(O)c1ccn[nH]1.O=C(OCc1ccccc1Cl)c1ccn(Cc2ccccc2Cl)n1.O=C1c2ccccc2C(=O)N1Cc1ccn(Cc2ccccc2Cl)n1.OCc1ccn(Cc2ccccc2Cl)n1.
What is the InChIKey of 3-(bromomethyl)-1-[(2-chlorophenyl)methyl]pyrazole;(2-chlorophenyl)methyl 1-[(2-chlorophenyl)methyl]pyrazole-3-carboxylate;[1-[(2-chlorophenyl)methyl]pyrazol-3-yl]methanol;2-[[1-[(2-chlorophenyl)methyl]pyrazol-3-yl]methyl]isoindole-1,3-dione;methane;1H-pyrazole-5-carboxylic acid?
The InChIKey is GTXPMRPWAHKNGX-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H14ClN3O2.C18H14Cl2N2O2.C11H10BrClN2.C11H11ClN2O.C4H4N2O2.CH4/c20-17-8-4-1-5-13(17)11-22-10-9-14(21-22)12-23-18(24)15-6-2-3-7-16(15)19(23)25;19-15-7-3-1-5-13(15)11-22-10-9-17(21-22)18(23)24-12-14-6-2-4-8-16(14)20;12-7-10-5-6-15(14-10)8-9-3-1-2-4-11(9)13;12-11-4-2-1-3-9(11)7-14-6-5-10(8-15)13-14;7-4(8)3-1-2-5-6-3;/h1-10H,11-12H2;1-10H,11-12H2;1-6H,7-8H2;1-6,15H,7-8H2;1-2H,(H,5,6)(H,7,8);1H4.
What are the key properties of 3-(bromomethyl)-1-[(2-chlorophenyl)methyl]pyrazole;(2-chlorophenyl)methyl 1-[(2-chlorophenyl)methyl]pyrazole-3-carboxylate;[1-[(2-chlorophenyl)methyl]pyrazol-3-yl]methanol;2-[[1-[(2-chlorophenyl)methyl]pyrazol-3-yl]methyl]isoindole-1,3-dione;methane;1H-pyrazole-5-carboxylic acid?
3-(bromomethyl)-1-[(2-chlorophenyl)methyl]pyrazole;(2-chlorophenyl)methyl 1-[(2-chlorophenyl)methyl]pyrazole-3-carboxylate;[1-[(2-chlorophenyl)methyl]pyrazol-3-yl]methanol;2-[[1-[(2-chlorophenyl)methyl]pyrazol-3-yl]methyl]isoindole-1,3-dione;methane;1H-pyrazole-5-carboxylic acid has a molecular weight of 1349.40 g/mol, XLogP of 14.28, 16 rotatable bonds, 3 hydrogen bond donors, and 15 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(bromomethyl)-1-[(2-chlorophenyl)methyl]pyrazole;(2-chlorophenyl)methyl 1-[(2-chlorophenyl)methyl]pyrazole-3-carboxylate;[1-[(2-chlorophenyl)methyl]pyrazol-3-yl]methanol;2-[[1-[(2-chlorophenyl)methyl]pyrazol-3-yl]methyl]isoindole-1,3-dione;methane;1H-pyrazole-5-carboxylic acid is sourced from PubChem (CID 158364959), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).