(2-chloro-4-pyridinyl)methyl 1-(2,4-difluorophenyl)-3,5-dimethylpyrazole-4-carboxylate

C18H14ClF2N3O2 — CID 86877082

IUPAC(2-chloro-4-pyridinyl)methyl 1-(2,4-difluorophenyl)-3,5-dimethylpyrazole-4-carboxylate
SMILESCc1nn(-c2ccc(F)cc2F)c(C)c1C(=O)OCc1ccnc(Cl)c1
InChIInChI=1S/C18H14ClF2N3O2/c1-10-17(18(25)26-9-12-5-6-22-16(19)7-12)11(2)24(23-10)15-4-3-13(20)8-14(15)21/h3-8H,9H2,1-2H3
InChIKeySKRQZACEZAHPBW-UHFFFAOYSA-N
MW377.78 g/mol
LogP4.17
Rot. Bonds4

About (2-chloro-4-pyridinyl)methyl 1-(2,4-difluorophenyl)-3,5-dimethylpyrazole-4-carboxylate

(2-chloro-4-pyridinyl)methyl 1-(2,4-difluorophenyl)-3,5-dimethylpyrazole-4-carboxylate (PubChem CID 86877082) has the molecular formula C18H14ClF2N3O2 and a molecular weight of 377.78 g/mol. Its IUPAC name is (2-chloro-4-pyridinyl)methyl 1-(2,4-difluorophenyl)-3,5-dimethylpyrazole-4-carboxylate.

Molecular Properties

Compound Name(2-chloro-4-pyridinyl)methyl 1-(2,4-difluorophenyl)-3,5-dimethylpyrazole-4-carboxylate
PubChem CID86877082
Molecular FormulaC18H14ClF2N3O2
Molecular Weight377.78 g/mol
Exact Mass377.07
IUPAC Name(2-chloro-4-pyridinyl)methyl 1-(2,4-difluorophenyl)-3,5-dimethylpyrazole-4-carboxylate
SMILESCc1nn(-c2ccc(F)cc2F)c(C)c1C(=O)OCc1ccnc(Cl)c1
InChIInChI=1S/C18H14ClF2N3O2/c1-10-17(18(25)26-9-12-5-6-22-16(19)7-12)11(2)24(23-10)15-4-3-13(20)8-14(15)21/h3-8H,9H2,1-2H3
InChIKeySKRQZACEZAHPBW-UHFFFAOYSA-N
XLogP4.17
TPSA57.01 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500377.78
LogP ≤ 54.17
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

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Related Compounds

1H-benzimidazol-2-ylmethyl 1-(2,4-difluorophenyl)-3,5-dimethylpyrazole-4-carboxylate
CID 71889746
N-[2-[(2,6-difluorobenzoyl)amino]ethyl]-1-(2,4-difluorophenyl)-3,5-dimethylpyrazole-4-carboxamide
CID 86942729
1-(2,4-difluorophenyl)-3,5-dimethyl-N-[4-[(1-methylimidazol-2-yl)methoxy]phenyl]pyrazole-4-carboxamide
CID 55968654
(3-methylphenyl)methyl 5-chloro-1-(4-fluorophenyl)-3-methylpyrazole-4-carboxylate
CID 18225000
1-(2,4-difluorophenyl)-N-[(3-ethoxy-4-methoxyphenyl)methyl]-3,5-dimethylpyrazole-4-carboxamide
CID 86951630
1-(2,4-difluorophenyl)-3,5-dimethylpyrazole-4-sulfonyl chloride
CID 43531744
N-[(3-butoxyphenyl)methyl]-1-(2,4-difluorophenyl)-3,5-dimethylpyrazole-4-carboxamide
CID 55858559
N-[4-(3-amino-3-oxopropoxy)phenyl]-1-(2,4-difluorophenyl)-3,5-dimethylpyrazole-4-carboxamide
CID 55961631
(3-fluoro-4-methoxyphenyl)methyl 3,5-dimethyl-1-phenylpyrazole-4-carboxylate
CID 7913575
2-chloro-4-[(2,4-difluorophenoxy)methyl]pyridine
CID 62045301
N-(3-benzylsulfonylpropyl)-1-(2,4-difluorophenyl)-3,5-dimethylpyrazole-4-carboxamide
CID 55857915
1-(2,4-difluorophenyl)-3,5-dimethyl-N-[[4-(2-methylpropanoylamino)phenyl]methyl]pyrazole-4-carboxamide
CID 55639396

Frequently Asked Questions

What is the IUPAC name of (2-chloro-4-pyridinyl)methyl 1-(2,4-difluorophenyl)-3,5-dimethylpyrazole-4-carboxylate?
The IUPAC name of (2-chloro-4-pyridinyl)methyl 1-(2,4-difluorophenyl)-3,5-dimethylpyrazole-4-carboxylate (CID 86877082) is (2-chloro-4-pyridinyl)methyl 1-(2,4-difluorophenyl)-3,5-dimethylpyrazole-4-carboxylate.
What is the SMILES notation for (2-chloro-4-pyridinyl)methyl 1-(2,4-difluorophenyl)-3,5-dimethylpyrazole-4-carboxylate?
The canonical SMILES for (2-chloro-4-pyridinyl)methyl 1-(2,4-difluorophenyl)-3,5-dimethylpyrazole-4-carboxylate is Cc1nn(-c2ccc(F)cc2F)c(C)c1C(=O)OCc1ccnc(Cl)c1.
What is the InChIKey of (2-chloro-4-pyridinyl)methyl 1-(2,4-difluorophenyl)-3,5-dimethylpyrazole-4-carboxylate?
The InChIKey is SKRQZACEZAHPBW-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H14ClF2N3O2/c1-10-17(18(25)26-9-12-5-6-22-16(19)7-12)11(2)24(23-10)15-4-3-13(20)8-14(15)21/h3-8H,9H2,1-2H3.
What are the key properties of (2-chloro-4-pyridinyl)methyl 1-(2,4-difluorophenyl)-3,5-dimethylpyrazole-4-carboxylate?
(2-chloro-4-pyridinyl)methyl 1-(2,4-difluorophenyl)-3,5-dimethylpyrazole-4-carboxylate has a molecular weight of 377.78 g/mol, XLogP of 4.17, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2-chloro-4-pyridinyl)methyl 1-(2,4-difluorophenyl)-3,5-dimethylpyrazole-4-carboxylate is sourced from PubChem (CID 86877082), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).