1-[(2-bromophenyl)methyl]-5-chloro-3-methyl-4-propan-2-ylpyrazole

C14H16BrClN2 — CID 66015913

IUPAC1-[(2-bromophenyl)methyl]-5-chloro-3-methyl-4-propan-2-ylpyrazole
SMILESCc1nn(Cc2ccccc2Br)c(Cl)c1C(C)C
InChIInChI=1S/C14H16BrClN2/c1-9(2)13-10(3)17-18(14(13)16)8-11-6-4-5-7-12(11)15/h4-7,9H,8H2,1-3H3
InChIKeyJVJNFUQRNFTRSF-UHFFFAOYSA-N
MW327.65 g/mol
LogP4.78
Rot. Bonds3

About 1-[(2-bromophenyl)methyl]-5-chloro-3-methyl-4-propan-2-ylpyrazole

1-[(2-bromophenyl)methyl]-5-chloro-3-methyl-4-propan-2-ylpyrazole (PubChem CID 66015913) has the molecular formula C14H16BrClN2 and a molecular weight of 327.65 g/mol. Its IUPAC name is 1-[(2-bromophenyl)methyl]-5-chloro-3-methyl-4-propan-2-ylpyrazole.

Molecular Properties

Compound Name1-[(2-bromophenyl)methyl]-5-chloro-3-methyl-4-propan-2-ylpyrazole
PubChem CID66015913
Molecular FormulaC14H16BrClN2
Molecular Weight327.65 g/mol
Exact Mass326.02
IUPAC Name1-[(2-bromophenyl)methyl]-5-chloro-3-methyl-4-propan-2-ylpyrazole
SMILESCc1nn(Cc2ccccc2Br)c(Cl)c1C(C)C
InChIInChI=1S/C14H16BrClN2/c1-9(2)13-10(3)17-18(14(13)16)8-11-6-4-5-7-12(11)15/h4-7,9H,8H2,1-3H3
InChIKeyJVJNFUQRNFTRSF-UHFFFAOYSA-N
XLogP4.78
TPSA17.82 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.65
LogP ≤ 54.78
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

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CID 661809
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5-(2-Bromophenyl)-1-methyl-1H-pyrazole
CID 82621101
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CID 66023040
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CID 12035670
4-Bromo-3-(4-chlorophenyl)-1-methyl-5-propylpyrazole
CID 53235873
1-Benzyl-5-chloro-3-vinyl-1H-pyrazole
CID 53243934
1-Benzyl-3-(1-bromopropyl)-5-chloropyrazole
CID 101781509
5-Chloro-3-(1-methylethenyl)-1-(phenylmethyl)-1H-pyrazole
CID 101781513
1-benzyl-5-chloro-3-[(E)-prop-1-enyl]pyrazole
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CID 135065624

Frequently Asked Questions

What is the IUPAC name of 1-[(2-bromophenyl)methyl]-5-chloro-3-methyl-4-propan-2-ylpyrazole?
The IUPAC name of 1-[(2-bromophenyl)methyl]-5-chloro-3-methyl-4-propan-2-ylpyrazole (CID 66015913) is 1-[(2-bromophenyl)methyl]-5-chloro-3-methyl-4-propan-2-ylpyrazole.
What is the SMILES notation for 1-[(2-bromophenyl)methyl]-5-chloro-3-methyl-4-propan-2-ylpyrazole?
The canonical SMILES for 1-[(2-bromophenyl)methyl]-5-chloro-3-methyl-4-propan-2-ylpyrazole is Cc1nn(Cc2ccccc2Br)c(Cl)c1C(C)C.
What is the InChIKey of 1-[(2-bromophenyl)methyl]-5-chloro-3-methyl-4-propan-2-ylpyrazole?
The InChIKey is JVJNFUQRNFTRSF-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16BrClN2/c1-9(2)13-10(3)17-18(14(13)16)8-11-6-4-5-7-12(11)15/h4-7,9H,8H2,1-3H3.
What are the key properties of 1-[(2-bromophenyl)methyl]-5-chloro-3-methyl-4-propan-2-ylpyrazole?
1-[(2-bromophenyl)methyl]-5-chloro-3-methyl-4-propan-2-ylpyrazole has a molecular weight of 327.65 g/mol, XLogP of 4.78, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2-bromophenyl)methyl]-5-chloro-3-methyl-4-propan-2-ylpyrazole is sourced from PubChem (CID 66015913), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).