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;methane;1H-pyrazole-5-carboxylic acid

C47H51BrCl4N8O5 — CID 159870460

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;methane;1H-pyrazole-5-carboxylic acid
SMILESC.C.C.Clc1ccccc1Cn1ccc(CBr)n1.O=C(O)c1ccn[nH]1.O=C(OCc1ccccc1Cl)c1ccn(Cc2ccccc2Cl)n1.OCc1ccn(Cc2ccccc2Cl)n1
InChIInChI=1S/C18H14Cl2N2O2.C11H10BrClN2.C11H11ClN2O.C4H4N2O2.3CH4/c19-15-7-3-1-5-13(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;1-6H,7-8H2;1-6,15H,7-8H2;1-2H,(H,5,6)(H,7,8);3*1H4
InChIKeyNSGWTJBYRSCJMB-UHFFFAOYSA-N
MW1029.69 g/mol
LogP12.17
Rot. Bonds12

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;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;methane;1H-pyrazole-5-carboxylic acid (PubChem CID 159870460) has the molecular formula C47H51BrCl4N8O5 and a molecular weight of 1029.69 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;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;methane;1H-pyrazole-5-carboxylic acid
PubChem CID159870460
Molecular FormulaC47H51BrCl4N8O5
Molecular Weight1029.69 g/mol
Exact Mass1026.19
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;methane;1H-pyrazole-5-carboxylic acid
SMILESC.C.C.Clc1ccccc1Cn1ccc(CBr)n1.O=C(O)c1ccn[nH]1.O=C(OCc1ccccc1Cl)c1ccn(Cc2ccccc2Cl)n1.OCc1ccn(Cc2ccccc2Cl)n1
InChIInChI=1S/C18H14Cl2N2O2.C11H10BrClN2.C11H11ClN2O.C4H4N2O2.3CH4/c19-15-7-3-1-5-13(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;1-6H,7-8H2;1-6,15H,7-8H2;1-2H,(H,5,6)(H,7,8);3*1H4
InChIKeyNSGWTJBYRSCJMB-UHFFFAOYSA-N
XLogP12.17
TPSA165.97 Ų
H-Bond Donors3
H-Bond Acceptors11
Rotatable Bonds12
Heavy Atoms65
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001029.69
LogP ≤ 512.17
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

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

Analyze 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;methane;1H-pyrazole-5-carboxylic acid with MolForge

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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;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;methane;1H-pyrazole-5-carboxylic acid (CID 159870460) 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;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;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;methane;1H-pyrazole-5-carboxylic acid is C.C.C.Clc1ccccc1Cn1ccc(CBr)n1.O=C(O)c1ccn[nH]1.O=C(OCc1ccccc1Cl)c1ccn(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;methane;1H-pyrazole-5-carboxylic acid?
The InChIKey is NSGWTJBYRSCJMB-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H14Cl2N2O2.C11H10BrClN2.C11H11ClN2O.C4H4N2O2.3CH4/c19-15-7-3-1-5-13(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;1-6H,7-8H2;1-6,15H,7-8H2;1-2H,(H,5,6)(H,7,8);3*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;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;methane;1H-pyrazole-5-carboxylic acid has a molecular weight of 1029.69 g/mol, XLogP of 12.17, 12 rotatable bonds, 3 hydrogen bond donors, and 11 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;methane;1H-pyrazole-5-carboxylic acid is sourced from PubChem (CID 159870460), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).