5-[(3-chlorophenyl)methyl]-3-[(5-fluoro-2-methoxyphenyl)methylideneamino]-1H-pyrazole-4-carboxamide

C19H16ClFN4O2 — CID 158625803

IUPAC5-[(3-chlorophenyl)methyl]-3-[(5-fluoro-2-methoxyphenyl)methylideneamino]-1H-pyrazole-4-carboxamide
SMILESCOc1ccc(F)cc1/C=N/c1n[nH]c(Cc2cccc(Cl)c2)c1C(N)=O
InChIInChI=1S/C19H16ClFN4O2/c1-27-16-6-5-14(21)9-12(16)10-23-19-17(18(22)26)15(24-25-19)8-11-3-2-4-13(20)7-11/h2-7,9-10H,8H2,1H3,(H2,22,26)(H,24,25)/b23-10+
InChIKeyCRYCSJTUXDBYKV-AUEPDCJTSA-N
MW386.81 g/mol
LogP3.65
Rot. Bonds6

About 5-[(3-chlorophenyl)methyl]-3-[(5-fluoro-2-methoxyphenyl)methylideneamino]-1H-pyrazole-4-carboxamide

5-[(3-chlorophenyl)methyl]-3-[(5-fluoro-2-methoxyphenyl)methylideneamino]-1H-pyrazole-4-carboxamide (PubChem CID 158625803) has the molecular formula C19H16ClFN4O2 and a molecular weight of 386.81 g/mol. Its IUPAC name is 5-[(3-chlorophenyl)methyl]-3-[(5-fluoro-2-methoxyphenyl)methylideneamino]-1H-pyrazole-4-carboxamide.

Molecular Properties

Compound Name5-[(3-chlorophenyl)methyl]-3-[(5-fluoro-2-methoxyphenyl)methylideneamino]-1H-pyrazole-4-carboxamide
PubChem CID158625803
Molecular FormulaC19H16ClFN4O2
Molecular Weight386.81 g/mol
Exact Mass386.09
IUPAC Name5-[(3-chlorophenyl)methyl]-3-[(5-fluoro-2-methoxyphenyl)methylideneamino]-1H-pyrazole-4-carboxamide
SMILESCOc1ccc(F)cc1/C=N/c1n[nH]c(Cc2cccc(Cl)c2)c1C(N)=O
InChIInChI=1S/C19H16ClFN4O2/c1-27-16-6-5-14(21)9-12(16)10-23-19-17(18(22)26)15(24-25-19)8-11-3-2-4-13(20)7-11/h2-7,9-10H,8H2,1H3,(H2,22,26)(H,24,25)/b23-10+
InChIKeyCRYCSJTUXDBYKV-AUEPDCJTSA-N
XLogP3.65
TPSA93.36 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500386.81
LogP ≤ 53.65
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 5-[(3-chlorophenyl)methyl]-3-[(5-fluoro-2-methoxyphenyl)methylideneamino]-1H-pyrazole-4-carboxamide?
The IUPAC name of 5-[(3-chlorophenyl)methyl]-3-[(5-fluoro-2-methoxyphenyl)methylideneamino]-1H-pyrazole-4-carboxamide (CID 158625803) is 5-[(3-chlorophenyl)methyl]-3-[(5-fluoro-2-methoxyphenyl)methylideneamino]-1H-pyrazole-4-carboxamide.
What is the SMILES notation for 5-[(3-chlorophenyl)methyl]-3-[(5-fluoro-2-methoxyphenyl)methylideneamino]-1H-pyrazole-4-carboxamide?
The canonical SMILES for 5-[(3-chlorophenyl)methyl]-3-[(5-fluoro-2-methoxyphenyl)methylideneamino]-1H-pyrazole-4-carboxamide is COc1ccc(F)cc1/C=N/c1n[nH]c(Cc2cccc(Cl)c2)c1C(N)=O.
What is the InChIKey of 5-[(3-chlorophenyl)methyl]-3-[(5-fluoro-2-methoxyphenyl)methylideneamino]-1H-pyrazole-4-carboxamide?
The InChIKey is CRYCSJTUXDBYKV-AUEPDCJTSA-N. The full InChI is InChI=1S/C19H16ClFN4O2/c1-27-16-6-5-14(21)9-12(16)10-23-19-17(18(22)26)15(24-25-19)8-11-3-2-4-13(20)7-11/h2-7,9-10H,8H2,1H3,(H2,22,26)(H,24,25)/b23-10+.
What are the key properties of 5-[(3-chlorophenyl)methyl]-3-[(5-fluoro-2-methoxyphenyl)methylideneamino]-1H-pyrazole-4-carboxamide?
5-[(3-chlorophenyl)methyl]-3-[(5-fluoro-2-methoxyphenyl)methylideneamino]-1H-pyrazole-4-carboxamide has a molecular weight of 386.81 g/mol, XLogP of 3.65, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(3-chlorophenyl)methyl]-3-[(5-fluoro-2-methoxyphenyl)methylideneamino]-1H-pyrazole-4-carboxamide is sourced from PubChem (CID 158625803), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).