N-[(E)-(4-chlorophenyl)methylideneamino]-3-(1-methylpyrrol-2-yl)-1H-pyrazole-5-carboxamide

C16H14ClN5O — CID 6900529

IUPACN-[(E)-(4-chlorophenyl)methylideneamino]-3-(1-methylpyrrol-2-yl)-1H-pyrazole-5-carboxamide
SMILESCn1cccc1-c1cc(C(=O)N/N=C/c2ccc(Cl)cc2)[nH]n1
InChIInChI=1S/C16H14ClN5O/c1-22-8-2-3-15(22)13-9-14(20-19-13)16(23)21-18-10-11-4-6-12(17)7-5-11/h2-10H,1H3,(H,19,20)(H,21,23)/b18-10+
InChIKeyMMCDFYRPLROSNM-VCHYOVAHSA-N
MW327.78 g/mol
LogP2.83
Rot. Bonds4

About N-[(E)-(4-chlorophenyl)methylideneamino]-3-(1-methylpyrrol-2-yl)-1H-pyrazole-5-carboxamide

N-[(E)-(4-chlorophenyl)methylideneamino]-3-(1-methylpyrrol-2-yl)-1H-pyrazole-5-carboxamide (PubChem CID 6900529) has the molecular formula C16H14ClN5O and a molecular weight of 327.78 g/mol. Its IUPAC name is N-[(E)-(4-chlorophenyl)methylideneamino]-3-(1-methylpyrrol-2-yl)-1H-pyrazole-5-carboxamide.

Molecular Properties

Compound NameN-[(E)-(4-chlorophenyl)methylideneamino]-3-(1-methylpyrrol-2-yl)-1H-pyrazole-5-carboxamide
PubChem CID6900529
Molecular FormulaC16H14ClN5O
Molecular Weight327.78 g/mol
Exact Mass327.09
IUPAC NameN-[(E)-(4-chlorophenyl)methylideneamino]-3-(1-methylpyrrol-2-yl)-1H-pyrazole-5-carboxamide
SMILESCn1cccc1-c1cc(C(=O)N/N=C/c2ccc(Cl)cc2)[nH]n1
InChIInChI=1S/C16H14ClN5O/c1-22-8-2-3-15(22)13-9-14(20-19-13)16(23)21-18-10-11-4-6-12(17)7-5-11/h2-10H,1H3,(H,19,20)(H,21,23)/b18-10+
InChIKeyMMCDFYRPLROSNM-VCHYOVAHSA-N
XLogP2.83
TPSA75.07 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.78
LogP ≤ 52.83
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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)-(4-chlorophenyl)methylideneamino]-3-(1-methylpyrrol-2-yl)-1H-pyrazole-5-carboxamide?
The IUPAC name of N-[(E)-(4-chlorophenyl)methylideneamino]-3-(1-methylpyrrol-2-yl)-1H-pyrazole-5-carboxamide (CID 6900529) is N-[(E)-(4-chlorophenyl)methylideneamino]-3-(1-methylpyrrol-2-yl)-1H-pyrazole-5-carboxamide.
What is the SMILES notation for N-[(E)-(4-chlorophenyl)methylideneamino]-3-(1-methylpyrrol-2-yl)-1H-pyrazole-5-carboxamide?
The canonical SMILES for N-[(E)-(4-chlorophenyl)methylideneamino]-3-(1-methylpyrrol-2-yl)-1H-pyrazole-5-carboxamide is Cn1cccc1-c1cc(C(=O)N/N=C/c2ccc(Cl)cc2)[nH]n1.
What is the InChIKey of N-[(E)-(4-chlorophenyl)methylideneamino]-3-(1-methylpyrrol-2-yl)-1H-pyrazole-5-carboxamide?
The InChIKey is MMCDFYRPLROSNM-VCHYOVAHSA-N. The full InChI is InChI=1S/C16H14ClN5O/c1-22-8-2-3-15(22)13-9-14(20-19-13)16(23)21-18-10-11-4-6-12(17)7-5-11/h2-10H,1H3,(H,19,20)(H,21,23)/b18-10+.
What are the key properties of N-[(E)-(4-chlorophenyl)methylideneamino]-3-(1-methylpyrrol-2-yl)-1H-pyrazole-5-carboxamide?
N-[(E)-(4-chlorophenyl)methylideneamino]-3-(1-methylpyrrol-2-yl)-1H-pyrazole-5-carboxamide has a molecular weight of 327.78 g/mol, XLogP of 2.83, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(E)-(4-chlorophenyl)methylideneamino]-3-(1-methylpyrrol-2-yl)-1H-pyrazole-5-carboxamide is sourced from PubChem (CID 6900529), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).