N-[(5-chloro-3-methyl-1-phenylpyrazol-4-yl)methylideneamino]-1H-pyrazole-5-carboxamide

C15H13ClN6O — CID 920401

IUPACN-[(5-chloro-3-methyl-1-phenylpyrazol-4-yl)methylideneamino]-1H-pyrazole-5-carboxamide
SMILESCc1nn(-c2ccccc2)c(Cl)c1C=NNC(=O)c1ccn[nH]1
InChIInChI=1S/C15H13ClN6O/c1-10-12(9-18-20-15(23)13-7-8-17-19-13)14(16)22(21-10)11-5-3-2-4-6-11/h2-9H,1H3,(H,17,19)(H,20,23)
InChIKeyNJWXAPPNIHKJNO-UHFFFAOYSA-N
MW328.76 g/mol
LogP2.32
Rot. Bonds4

About N-[(5-chloro-3-methyl-1-phenylpyrazol-4-yl)methylideneamino]-1H-pyrazole-5-carboxamide

N-[(5-chloro-3-methyl-1-phenylpyrazol-4-yl)methylideneamino]-1H-pyrazole-5-carboxamide (PubChem CID 920401) has the molecular formula C15H13ClN6O and a molecular weight of 328.76 g/mol. Its IUPAC name is N-[(5-chloro-3-methyl-1-phenylpyrazol-4-yl)methylideneamino]-1H-pyrazole-5-carboxamide.

Molecular Properties

Compound NameN-[(5-chloro-3-methyl-1-phenylpyrazol-4-yl)methylideneamino]-1H-pyrazole-5-carboxamide
PubChem CID920401
Molecular FormulaC15H13ClN6O
Molecular Weight328.76 g/mol
Exact Mass328.08
IUPAC NameN-[(5-chloro-3-methyl-1-phenylpyrazol-4-yl)methylideneamino]-1H-pyrazole-5-carboxamide
SMILESCc1nn(-c2ccccc2)c(Cl)c1C=NNC(=O)c1ccn[nH]1
InChIInChI=1S/C15H13ClN6O/c1-10-12(9-18-20-15(23)13-7-8-17-19-13)14(16)22(21-10)11-5-3-2-4-6-11/h2-9H,1H3,(H,17,19)(H,20,23)
InChIKeyNJWXAPPNIHKJNO-UHFFFAOYSA-N
XLogP2.32
TPSA87.96 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.76
LogP ≤ 52.32
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-[(5-chloro-3-methyl-1-phenylpyrazol-4-yl)methylideneamino]-1H-pyrazole-5-carboxamide?
The IUPAC name of N-[(5-chloro-3-methyl-1-phenylpyrazol-4-yl)methylideneamino]-1H-pyrazole-5-carboxamide (CID 920401) is N-[(5-chloro-3-methyl-1-phenylpyrazol-4-yl)methylideneamino]-1H-pyrazole-5-carboxamide.
What is the SMILES notation for N-[(5-chloro-3-methyl-1-phenylpyrazol-4-yl)methylideneamino]-1H-pyrazole-5-carboxamide?
The canonical SMILES for N-[(5-chloro-3-methyl-1-phenylpyrazol-4-yl)methylideneamino]-1H-pyrazole-5-carboxamide is Cc1nn(-c2ccccc2)c(Cl)c1C=NNC(=O)c1ccn[nH]1.
What is the InChIKey of N-[(5-chloro-3-methyl-1-phenylpyrazol-4-yl)methylideneamino]-1H-pyrazole-5-carboxamide?
The InChIKey is NJWXAPPNIHKJNO-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H13ClN6O/c1-10-12(9-18-20-15(23)13-7-8-17-19-13)14(16)22(21-10)11-5-3-2-4-6-11/h2-9H,1H3,(H,17,19)(H,20,23).
What are the key properties of N-[(5-chloro-3-methyl-1-phenylpyrazol-4-yl)methylideneamino]-1H-pyrazole-5-carboxamide?
N-[(5-chloro-3-methyl-1-phenylpyrazol-4-yl)methylideneamino]-1H-pyrazole-5-carboxamide has a molecular weight of 328.76 g/mol, XLogP of 2.32, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(5-chloro-3-methyl-1-phenylpyrazol-4-yl)methylideneamino]-1H-pyrazole-5-carboxamide is sourced from PubChem (CID 920401), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).