5-[(3-chlorophenyl)methyl]-3-[(4-hydroxyphenyl)methylideneamino]-1H-pyrazole-4-carboxamide

C18H15ClN4O2 — CID 146942486

IUPAC5-[(3-chlorophenyl)methyl]-3-[(4-hydroxyphenyl)methylideneamino]-1H-pyrazole-4-carboxamide
SMILESNC(=O)c1c(/N=C/c2ccc(O)cc2)n[nH]c1Cc1cccc(Cl)c1
InChIInChI=1S/C18H15ClN4O2/c19-13-3-1-2-12(8-13)9-15-16(17(20)25)18(23-22-15)21-10-11-4-6-14(24)7-5-11/h1-8,10,24H,9H2,(H2,20,25)(H,22,23)/b21-10+
InChIKeyAHDMFAJWXRMVFT-UFFVCSGVSA-N
MW354.80 g/mol
LogP3.21
Rot. Bonds5

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

5-[(3-chlorophenyl)methyl]-3-[(4-hydroxyphenyl)methylideneamino]-1H-pyrazole-4-carboxamide (PubChem CID 146942486) has the molecular formula C18H15ClN4O2 and a molecular weight of 354.80 g/mol. Its IUPAC name is 5-[(3-chlorophenyl)methyl]-3-[(4-hydroxyphenyl)methylideneamino]-1H-pyrazole-4-carboxamide.

Molecular Properties

Compound Name5-[(3-chlorophenyl)methyl]-3-[(4-hydroxyphenyl)methylideneamino]-1H-pyrazole-4-carboxamide
PubChem CID146942486
Molecular FormulaC18H15ClN4O2
Molecular Weight354.80 g/mol
Exact Mass354.09
IUPAC Name5-[(3-chlorophenyl)methyl]-3-[(4-hydroxyphenyl)methylideneamino]-1H-pyrazole-4-carboxamide
SMILESNC(=O)c1c(/N=C/c2ccc(O)cc2)n[nH]c1Cc1cccc(Cl)c1
InChIInChI=1S/C18H15ClN4O2/c19-13-3-1-2-12(8-13)9-15-16(17(20)25)18(23-22-15)21-10-11-4-6-14(24)7-5-11/h1-8,10,24H,9H2,(H2,20,25)(H,22,23)/b21-10+
InChIKeyAHDMFAJWXRMVFT-UFFVCSGVSA-N
XLogP3.21
TPSA104.36 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.80
LogP ≤ 53.21
H-Bond Donors ≤ 53
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-[(4-hydroxyphenyl)methylideneamino]-1H-pyrazole-4-carboxamide?
The IUPAC name of 5-[(3-chlorophenyl)methyl]-3-[(4-hydroxyphenyl)methylideneamino]-1H-pyrazole-4-carboxamide (CID 146942486) is 5-[(3-chlorophenyl)methyl]-3-[(4-hydroxyphenyl)methylideneamino]-1H-pyrazole-4-carboxamide.
What is the SMILES notation for 5-[(3-chlorophenyl)methyl]-3-[(4-hydroxyphenyl)methylideneamino]-1H-pyrazole-4-carboxamide?
The canonical SMILES for 5-[(3-chlorophenyl)methyl]-3-[(4-hydroxyphenyl)methylideneamino]-1H-pyrazole-4-carboxamide is NC(=O)c1c(/N=C/c2ccc(O)cc2)n[nH]c1Cc1cccc(Cl)c1.
What is the InChIKey of 5-[(3-chlorophenyl)methyl]-3-[(4-hydroxyphenyl)methylideneamino]-1H-pyrazole-4-carboxamide?
The InChIKey is AHDMFAJWXRMVFT-UFFVCSGVSA-N. The full InChI is InChI=1S/C18H15ClN4O2/c19-13-3-1-2-12(8-13)9-15-16(17(20)25)18(23-22-15)21-10-11-4-6-14(24)7-5-11/h1-8,10,24H,9H2,(H2,20,25)(H,22,23)/b21-10+.
What are the key properties of 5-[(3-chlorophenyl)methyl]-3-[(4-hydroxyphenyl)methylideneamino]-1H-pyrazole-4-carboxamide?
5-[(3-chlorophenyl)methyl]-3-[(4-hydroxyphenyl)methylideneamino]-1H-pyrazole-4-carboxamide has a molecular weight of 354.80 g/mol, XLogP of 3.21, 5 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(3-chlorophenyl)methyl]-3-[(4-hydroxyphenyl)methylideneamino]-1H-pyrazole-4-carboxamide is sourced from PubChem (CID 146942486), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).