N-[(E)-1-[4-(cyclopentanecarbonylamino)phenyl]ethylideneamino]-1,3-dimethyl-4-nitropyrazole-5-carboxamide

C20H24N6O4 — CID 5433119

IUPACN-[(E)-1-[4-(cyclopentanecarbonylamino)phenyl]ethylideneamino]-1,3-dimethyl-4-nitropyrazole-5-carboxamide
SMILESC/C(=N\NC(=O)c1c([N+](=O)[O-])c(C)nn1C)c1ccc(NC(=O)C2CCCC2)cc1
InChIInChI=1S/C20H24N6O4/c1-12(22-23-20(28)18-17(26(29)30)13(2)24-25(18)3)14-8-10-16(11-9-14)21-19(27)15-6-4-5-7-15/h8-11,15H,4-7H2,1-3H3,(H,21,27)(H,23,28)/b22-12+
InChIKeyYLAYHHYWGOGYKQ-WSDLNYQXSA-N
MW412.45 g/mol
LogP2.92
Rot. Bonds6

About N-[(E)-1-[4-(cyclopentanecarbonylamino)phenyl]ethylideneamino]-1,3-dimethyl-4-nitropyrazole-5-carboxamide

N-[(E)-1-[4-(cyclopentanecarbonylamino)phenyl]ethylideneamino]-1,3-dimethyl-4-nitropyrazole-5-carboxamide (PubChem CID 5433119) has the molecular formula C20H24N6O4 and a molecular weight of 412.45 g/mol. Its IUPAC name is N-[(E)-1-[4-(cyclopentanecarbonylamino)phenyl]ethylideneamino]-1,3-dimethyl-4-nitropyrazole-5-carboxamide.

Molecular Properties

Compound NameN-[(E)-1-[4-(cyclopentanecarbonylamino)phenyl]ethylideneamino]-1,3-dimethyl-4-nitropyrazole-5-carboxamide
PubChem CID5433119
Molecular FormulaC20H24N6O4
Molecular Weight412.45 g/mol
Exact Mass412.19
IUPAC NameN-[(E)-1-[4-(cyclopentanecarbonylamino)phenyl]ethylideneamino]-1,3-dimethyl-4-nitropyrazole-5-carboxamide
SMILESC/C(=N\NC(=O)c1c([N+](=O)[O-])c(C)nn1C)c1ccc(NC(=O)C2CCCC2)cc1
InChIInChI=1S/C20H24N6O4/c1-12(22-23-20(28)18-17(26(29)30)13(2)24-25(18)3)14-8-10-16(11-9-14)21-19(27)15-6-4-5-7-15/h8-11,15H,4-7H2,1-3H3,(H,21,27)(H,23,28)/b22-12+
InChIKeyYLAYHHYWGOGYKQ-WSDLNYQXSA-N
XLogP2.92
TPSA131.52 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.45
LogP ≤ 52.92
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', '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)-1-[4-(cyclopentanecarbonylamino)phenyl]ethylideneamino]-1,3-dimethyl-4-nitropyrazole-5-carboxamide?
The IUPAC name of N-[(E)-1-[4-(cyclopentanecarbonylamino)phenyl]ethylideneamino]-1,3-dimethyl-4-nitropyrazole-5-carboxamide (CID 5433119) is N-[(E)-1-[4-(cyclopentanecarbonylamino)phenyl]ethylideneamino]-1,3-dimethyl-4-nitropyrazole-5-carboxamide.
What is the SMILES notation for N-[(E)-1-[4-(cyclopentanecarbonylamino)phenyl]ethylideneamino]-1,3-dimethyl-4-nitropyrazole-5-carboxamide?
The canonical SMILES for N-[(E)-1-[4-(cyclopentanecarbonylamino)phenyl]ethylideneamino]-1,3-dimethyl-4-nitropyrazole-5-carboxamide is C/C(=N\NC(=O)c1c([N+](=O)[O-])c(C)nn1C)c1ccc(NC(=O)C2CCCC2)cc1.
What is the InChIKey of N-[(E)-1-[4-(cyclopentanecarbonylamino)phenyl]ethylideneamino]-1,3-dimethyl-4-nitropyrazole-5-carboxamide?
The InChIKey is YLAYHHYWGOGYKQ-WSDLNYQXSA-N. The full InChI is InChI=1S/C20H24N6O4/c1-12(22-23-20(28)18-17(26(29)30)13(2)24-25(18)3)14-8-10-16(11-9-14)21-19(27)15-6-4-5-7-15/h8-11,15H,4-7H2,1-3H3,(H,21,27)(H,23,28)/b22-12+.
What are the key properties of N-[(E)-1-[4-(cyclopentanecarbonylamino)phenyl]ethylideneamino]-1,3-dimethyl-4-nitropyrazole-5-carboxamide?
N-[(E)-1-[4-(cyclopentanecarbonylamino)phenyl]ethylideneamino]-1,3-dimethyl-4-nitropyrazole-5-carboxamide has a molecular weight of 412.45 g/mol, XLogP of 2.92, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(E)-1-[4-(cyclopentanecarbonylamino)phenyl]ethylideneamino]-1,3-dimethyl-4-nitropyrazole-5-carboxamide is sourced from PubChem (CID 5433119), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).