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

C16H15ClN6O — CID 6884937

IUPACN-[(E)-(5-chloro-3-methyl-1-phenylpyrazol-4-yl)methylideneamino]-5-methyl-1H-pyrazole-3-carboxamide
SMILESCc1cc(C(=O)N/N=C/c2c(C)nn(-c3ccccc3)c2Cl)n[nH]1
InChIInChI=1S/C16H15ClN6O/c1-10-8-14(20-19-10)16(24)21-18-9-13-11(2)22-23(15(13)17)12-6-4-3-5-7-12/h3-9H,1-2H3,(H,19,20)(H,21,24)/b18-9+
InChIKeyYQLMBRBSIHQIKR-GIJQJNRQSA-N
MW342.79 g/mol
LogP2.63
Rot. Bonds4

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

N-[(E)-(5-chloro-3-methyl-1-phenylpyrazol-4-yl)methylideneamino]-5-methyl-1H-pyrazole-3-carboxamide (PubChem CID 6884937) has the molecular formula C16H15ClN6O and a molecular weight of 342.79 g/mol. Its IUPAC name is N-[(E)-(5-chloro-3-methyl-1-phenylpyrazol-4-yl)methylideneamino]-5-methyl-1H-pyrazole-3-carboxamide.

Molecular Properties

Compound NameN-[(E)-(5-chloro-3-methyl-1-phenylpyrazol-4-yl)methylideneamino]-5-methyl-1H-pyrazole-3-carboxamide
PubChem CID6884937
Molecular FormulaC16H15ClN6O
Molecular Weight342.79 g/mol
Exact Mass342.10
IUPAC NameN-[(E)-(5-chloro-3-methyl-1-phenylpyrazol-4-yl)methylideneamino]-5-methyl-1H-pyrazole-3-carboxamide
SMILESCc1cc(C(=O)N/N=C/c2c(C)nn(-c3ccccc3)c2Cl)n[nH]1
InChIInChI=1S/C16H15ClN6O/c1-10-8-14(20-19-10)16(24)21-18-9-13-11(2)22-23(15(13)17)12-6-4-3-5-7-12/h3-9H,1-2H3,(H,19,20)(H,21,24)/b18-9+
InChIKeyYQLMBRBSIHQIKR-GIJQJNRQSA-N
XLogP2.63
TPSA87.96 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.79
LogP ≤ 52.63
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-[(E)-(5-chloro-3-methyl-1-phenylpyrazol-4-yl)methylideneamino]-5-methyl-1H-pyrazole-3-carboxamide?
The IUPAC name of N-[(E)-(5-chloro-3-methyl-1-phenylpyrazol-4-yl)methylideneamino]-5-methyl-1H-pyrazole-3-carboxamide (CID 6884937) is N-[(E)-(5-chloro-3-methyl-1-phenylpyrazol-4-yl)methylideneamino]-5-methyl-1H-pyrazole-3-carboxamide.
What is the SMILES notation for N-[(E)-(5-chloro-3-methyl-1-phenylpyrazol-4-yl)methylideneamino]-5-methyl-1H-pyrazole-3-carboxamide?
The canonical SMILES for N-[(E)-(5-chloro-3-methyl-1-phenylpyrazol-4-yl)methylideneamino]-5-methyl-1H-pyrazole-3-carboxamide is Cc1cc(C(=O)N/N=C/c2c(C)nn(-c3ccccc3)c2Cl)n[nH]1.
What is the InChIKey of N-[(E)-(5-chloro-3-methyl-1-phenylpyrazol-4-yl)methylideneamino]-5-methyl-1H-pyrazole-3-carboxamide?
The InChIKey is YQLMBRBSIHQIKR-GIJQJNRQSA-N. The full InChI is InChI=1S/C16H15ClN6O/c1-10-8-14(20-19-10)16(24)21-18-9-13-11(2)22-23(15(13)17)12-6-4-3-5-7-12/h3-9H,1-2H3,(H,19,20)(H,21,24)/b18-9+.
What are the key properties of N-[(E)-(5-chloro-3-methyl-1-phenylpyrazol-4-yl)methylideneamino]-5-methyl-1H-pyrazole-3-carboxamide?
N-[(E)-(5-chloro-3-methyl-1-phenylpyrazol-4-yl)methylideneamino]-5-methyl-1H-pyrazole-3-carboxamide has a molecular weight of 342.79 g/mol, XLogP of 2.63, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(E)-(5-chloro-3-methyl-1-phenylpyrazol-4-yl)methylideneamino]-5-methyl-1H-pyrazole-3-carboxamide is sourced from PubChem (CID 6884937), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).