[5-chloro-2-[4-(chloromethyl)-1-methylpyrazol-3-yl]phenyl]-(2-fluorophenyl)methanone

C18H13Cl2FN2O — CID 21431659

IUPAC[5-chloro-2-[4-(chloromethyl)-1-methylpyrazol-3-yl]phenyl]-(2-fluorophenyl)methanone
SMILESCn1cc(CCl)c(-c2ccc(Cl)cc2C(=O)c2ccccc2F)n1
InChIInChI=1S/C18H13Cl2FN2O/c1-23-10-11(9-19)17(22-23)13-7-6-12(20)8-15(13)18(24)14-4-2-3-5-16(14)21/h2-8,10H,9H2,1H3
InChIKeyPRNXJKORUWWKCZ-UHFFFAOYSA-N
MW363.22 g/mol
LogP4.85
Rot. Bonds4

About [5-chloro-2-[4-(chloromethyl)-1-methylpyrazol-3-yl]phenyl]-(2-fluorophenyl)methanone

[5-chloro-2-[4-(chloromethyl)-1-methylpyrazol-3-yl]phenyl]-(2-fluorophenyl)methanone (PubChem CID 21431659) has the molecular formula C18H13Cl2FN2O and a molecular weight of 363.22 g/mol. Its IUPAC name is [5-chloro-2-[4-(chloromethyl)-1-methylpyrazol-3-yl]phenyl]-(2-fluorophenyl)methanone.

Molecular Properties

Compound Name[5-chloro-2-[4-(chloromethyl)-1-methylpyrazol-3-yl]phenyl]-(2-fluorophenyl)methanone
PubChem CID21431659
Molecular FormulaC18H13Cl2FN2O
Molecular Weight363.22 g/mol
Exact Mass362.04
IUPAC Name[5-chloro-2-[4-(chloromethyl)-1-methylpyrazol-3-yl]phenyl]-(2-fluorophenyl)methanone
SMILESCn1cc(CCl)c(-c2ccc(Cl)cc2C(=O)c2ccccc2F)n1
InChIInChI=1S/C18H13Cl2FN2O/c1-23-10-11(9-19)17(22-23)13-7-6-12(20)8-15(13)18(24)14-4-2-3-5-16(14)21/h2-8,10H,9H2,1H3
InChIKeyPRNXJKORUWWKCZ-UHFFFAOYSA-N
XLogP4.85
TPSA34.89 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500363.22
LogP ≤ 54.85
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

(4-Chloro-phenyl)-(2-methyl-2H-pyrazol-3-yl)-methanone
CID 603786
1-(2-chloro-6-fluorobenzyl)-3-phenyl-1H-pyrazole-4-carbaldehyde
CID 674618
1-(4-Chlorophenyl)-2-[3-(trifluoromethyl)pyrazol-1-yl]ethanone
CID 2809209
5-(4-Chloro-2-methylbenzoyl)-1-(4-fluorobenzyl)-1,4,5,6-tetrahydropyrrolo[3,4-c]pyrazole
CID 56753966
(4-Chlorophenyl)-[4-phenyl-3-(trifluoromethyl)pyrazol-1-yl]methanone
CID 2740125
(E)-1-(4-chlorophenyl)-3-[3-(4-fluorophenyl)-1-phenyl-pyrazol-4-yl]prop-2-en-1-one
CID 5917653
(4-chlorophenyl){1-[(1-ethyl-5-methyl-1H-pyrazol-4-yl)methyl]-3-piperidinyl}methanone
CID 45227234
(4-chloro-2-methylphenyl){1-[(5-methyl-1-propyl-1H-pyrazol-4-yl)methyl]-3-piperidinyl}methanone
CID 45231914
(Z)-1-(4-chlorophenyl)-3-[1-(4-chlorophenyl)-3-(4-methylphenyl)pyrazol-4-yl]prop-2-en-1-one
CID 72198215
[3-(4-Chlorophenyl)-1-phenylpyrazol-4-yl]-phenylmethanone
CID 14913963
1-[4-(4-Chlorophenyl)-1-(4-fluorophenyl)pyrazol-3-yl]ethanone
CID 12886943
1-benzyl-3-(4-chlorophenyl)-1H-pyrazole-4-carbaldehyde
CID 2468232

Frequently Asked Questions

What is the IUPAC name of [5-chloro-2-[4-(chloromethyl)-1-methylpyrazol-3-yl]phenyl]-(2-fluorophenyl)methanone?
The IUPAC name of [5-chloro-2-[4-(chloromethyl)-1-methylpyrazol-3-yl]phenyl]-(2-fluorophenyl)methanone (CID 21431659) is [5-chloro-2-[4-(chloromethyl)-1-methylpyrazol-3-yl]phenyl]-(2-fluorophenyl)methanone.
What is the SMILES notation for [5-chloro-2-[4-(chloromethyl)-1-methylpyrazol-3-yl]phenyl]-(2-fluorophenyl)methanone?
The canonical SMILES for [5-chloro-2-[4-(chloromethyl)-1-methylpyrazol-3-yl]phenyl]-(2-fluorophenyl)methanone is Cn1cc(CCl)c(-c2ccc(Cl)cc2C(=O)c2ccccc2F)n1.
What is the InChIKey of [5-chloro-2-[4-(chloromethyl)-1-methylpyrazol-3-yl]phenyl]-(2-fluorophenyl)methanone?
The InChIKey is PRNXJKORUWWKCZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H13Cl2FN2O/c1-23-10-11(9-19)17(22-23)13-7-6-12(20)8-15(13)18(24)14-4-2-3-5-16(14)21/h2-8,10H,9H2,1H3.
What are the key properties of [5-chloro-2-[4-(chloromethyl)-1-methylpyrazol-3-yl]phenyl]-(2-fluorophenyl)methanone?
[5-chloro-2-[4-(chloromethyl)-1-methylpyrazol-3-yl]phenyl]-(2-fluorophenyl)methanone has a molecular weight of 363.22 g/mol, XLogP of 4.85, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [5-chloro-2-[4-(chloromethyl)-1-methylpyrazol-3-yl]phenyl]-(2-fluorophenyl)methanone is sourced from PubChem (CID 21431659), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).