4-[(2-chlorophenyl)methyl]-3,5-dimethyl-1H-pyrazole

C12H13ClN2 — CID 121012476

IUPAC4-[(2-chlorophenyl)methyl]-3,5-dimethyl-1H-pyrazole
SMILESCc1n[nH]c(C)c1Cc1ccccc1Cl
InChIInChI=1S/C12H13ClN2/c1-8-11(9(2)15-14-8)7-10-5-3-4-6-12(10)13/h3-6H,7H2,1-2H3,(H,14,15)
InChIKeyNKUDTKOTFLFCJO-UHFFFAOYSA-N
MW220.70 g/mol
LogP3.27
Rot. Bonds2

About 4-[(2-chlorophenyl)methyl]-3,5-dimethyl-1H-pyrazole

4-[(2-chlorophenyl)methyl]-3,5-dimethyl-1H-pyrazole (PubChem CID 121012476) has the molecular formula C12H13ClN2 and a molecular weight of 220.70 g/mol. Its IUPAC name is 4-[(2-chlorophenyl)methyl]-3,5-dimethyl-1H-pyrazole.

Molecular Properties

Compound Name4-[(2-chlorophenyl)methyl]-3,5-dimethyl-1H-pyrazole
PubChem CID121012476
Molecular FormulaC12H13ClN2
Molecular Weight220.70 g/mol
Exact Mass220.08
IUPAC Name4-[(2-chlorophenyl)methyl]-3,5-dimethyl-1H-pyrazole
SMILESCc1n[nH]c(C)c1Cc1ccccc1Cl
InChIInChI=1S/C12H13ClN2/c1-8-11(9(2)15-14-8)7-10-5-3-4-6-12(10)13/h3-6H,7H2,1-2H3,(H,14,15)
InChIKeyNKUDTKOTFLFCJO-UHFFFAOYSA-N
XLogP3.27
TPSA28.68 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500220.70
LogP ≤ 53.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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Related Compounds

1-(2-chlorophenyl)-N-[(3,5-dimethyl-1H-pyrazol-4-yl)methyl]propan-2-amine
CID 43677530
3-[(2-chlorophenyl)methyl]-2-methyl-1H-pyridin-4-one
CID 71429034
5-[(2-chlorophenyl)methyl]-2,4-dimethyl-1H-pyrimidin-6-one
CID 135475132
N-[(3,5-dimethyl-1H-pyrazol-4-yl)methyl]-1-(2-ethylphenyl)methanamine
CID 64681351
4-(3H-inden-1-ylmethyl)-3,5-dimethyl-1H-pyrazole
CID 102279445
2-(2-chlorophenyl)-1-[4-(3,5-dimethyl-1H-pyrazol-4-yl)piperazin-1-yl]ethanone
CID 90506507
4-[(2-chlorophenyl)methyl]-5-methyl-2-phenyl-1H-pyrazol-3-one
CID 134909987
5-[(2-chlorophenyl)methyl]-2-ethylsulfanyl-4-methyl-1H-pyrimidin-6-one
CID 135617941
2-chloro-N-[(3,5-dimethyl-1H-pyrazol-4-yl)methyl]-6-(trifluoromethyl)aniline
CID 43645020
5-[(2-chlorophenyl)methyl]-1H-1,2,4-triazol-3-amine
CID 3310784
4,5-bis[(2-chlorophenyl)methyl]-6-methylpyrimidine-2-carboxylic acid
CID 142395274
3-[2-(2-chlorophenyl)ethyl]-5-methyl-1H-pyrazole-4-carboxylic acid
CID 54850467

Frequently Asked Questions

What is the IUPAC name of 4-[(2-chlorophenyl)methyl]-3,5-dimethyl-1H-pyrazole?
The IUPAC name of 4-[(2-chlorophenyl)methyl]-3,5-dimethyl-1H-pyrazole (CID 121012476) is 4-[(2-chlorophenyl)methyl]-3,5-dimethyl-1H-pyrazole.
What is the SMILES notation for 4-[(2-chlorophenyl)methyl]-3,5-dimethyl-1H-pyrazole?
The canonical SMILES for 4-[(2-chlorophenyl)methyl]-3,5-dimethyl-1H-pyrazole is Cc1n[nH]c(C)c1Cc1ccccc1Cl.
What is the InChIKey of 4-[(2-chlorophenyl)methyl]-3,5-dimethyl-1H-pyrazole?
The InChIKey is NKUDTKOTFLFCJO-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13ClN2/c1-8-11(9(2)15-14-8)7-10-5-3-4-6-12(10)13/h3-6H,7H2,1-2H3,(H,14,15).
What are the key properties of 4-[(2-chlorophenyl)methyl]-3,5-dimethyl-1H-pyrazole?
4-[(2-chlorophenyl)methyl]-3,5-dimethyl-1H-pyrazole has a molecular weight of 220.70 g/mol, XLogP of 3.27, 2 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(2-chlorophenyl)methyl]-3,5-dimethyl-1H-pyrazole is sourced from PubChem (CID 121012476), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).