5-(3-chloroanilino)-3-[(5-chloro-2-hydroxyphenyl)methylideneamino]-1H-pyrazole-4-carboxamide

C17H13Cl2N5O2 — CID 136619558

IUPAC5-(3-chloroanilino)-3-[(5-chloro-2-hydroxyphenyl)methylideneamino]-1H-pyrazole-4-carboxamide
SMILESNC(=O)c1c(/N=C/c2cc(Cl)ccc2O)n[nH]c1Nc1cccc(Cl)c1
InChIInChI=1S/C17H13Cl2N5O2/c18-10-2-1-3-12(7-10)22-17-14(15(20)26)16(23-24-17)21-8-9-6-11(19)4-5-13(9)25/h1-8,25H,(H2,20,26)(H2,22,23,24)/b21-8+
InChIKeyCSVPDJSXXZNZAA-ODCIPOBUSA-N
MW390.23 g/mol
LogP4.02
Rot. Bonds5

About 5-(3-chloroanilino)-3-[(5-chloro-2-hydroxyphenyl)methylideneamino]-1H-pyrazole-4-carboxamide

5-(3-chloroanilino)-3-[(5-chloro-2-hydroxyphenyl)methylideneamino]-1H-pyrazole-4-carboxamide (PubChem CID 136619558) has the molecular formula C17H13Cl2N5O2 and a molecular weight of 390.23 g/mol. Its IUPAC name is 5-(3-chloroanilino)-3-[(5-chloro-2-hydroxyphenyl)methylideneamino]-1H-pyrazole-4-carboxamide.

Molecular Properties

Compound Name5-(3-chloroanilino)-3-[(5-chloro-2-hydroxyphenyl)methylideneamino]-1H-pyrazole-4-carboxamide
PubChem CID136619558
Molecular FormulaC17H13Cl2N5O2
Molecular Weight390.23 g/mol
Exact Mass389.04
IUPAC Name5-(3-chloroanilino)-3-[(5-chloro-2-hydroxyphenyl)methylideneamino]-1H-pyrazole-4-carboxamide
SMILESNC(=O)c1c(/N=C/c2cc(Cl)ccc2O)n[nH]c1Nc1cccc(Cl)c1
InChIInChI=1S/C17H13Cl2N5O2/c18-10-2-1-3-12(7-10)22-17-14(15(20)26)16(23-24-17)21-8-9-6-11(19)4-5-13(9)25/h1-8,25H,(H2,20,26)(H2,22,23,24)/b21-8+
InChIKeyCSVPDJSXXZNZAA-ODCIPOBUSA-N
XLogP4.02
TPSA116.39 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500390.23
LogP ≤ 54.02
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

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-chloroanilino)-3-[(5-chloro-2-hydroxyphenyl)methylideneamino]-1H-pyrazole-4-carboxamide?
The IUPAC name of 5-(3-chloroanilino)-3-[(5-chloro-2-hydroxyphenyl)methylideneamino]-1H-pyrazole-4-carboxamide (CID 136619558) is 5-(3-chloroanilino)-3-[(5-chloro-2-hydroxyphenyl)methylideneamino]-1H-pyrazole-4-carboxamide.
What is the SMILES notation for 5-(3-chloroanilino)-3-[(5-chloro-2-hydroxyphenyl)methylideneamino]-1H-pyrazole-4-carboxamide?
The canonical SMILES for 5-(3-chloroanilino)-3-[(5-chloro-2-hydroxyphenyl)methylideneamino]-1H-pyrazole-4-carboxamide is NC(=O)c1c(/N=C/c2cc(Cl)ccc2O)n[nH]c1Nc1cccc(Cl)c1.
What is the InChIKey of 5-(3-chloroanilino)-3-[(5-chloro-2-hydroxyphenyl)methylideneamino]-1H-pyrazole-4-carboxamide?
The InChIKey is CSVPDJSXXZNZAA-ODCIPOBUSA-N. The full InChI is InChI=1S/C17H13Cl2N5O2/c18-10-2-1-3-12(7-10)22-17-14(15(20)26)16(23-24-17)21-8-9-6-11(19)4-5-13(9)25/h1-8,25H,(H2,20,26)(H2,22,23,24)/b21-8+.
What are the key properties of 5-(3-chloroanilino)-3-[(5-chloro-2-hydroxyphenyl)methylideneamino]-1H-pyrazole-4-carboxamide?
5-(3-chloroanilino)-3-[(5-chloro-2-hydroxyphenyl)methylideneamino]-1H-pyrazole-4-carboxamide has a molecular weight of 390.23 g/mol, XLogP of 4.02, 5 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(3-chloroanilino)-3-[(5-chloro-2-hydroxyphenyl)methylideneamino]-1H-pyrazole-4-carboxamide is sourced from PubChem (CID 136619558), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).