(4S)-5-(4-methoxyphenyl)-N-nitro-N-phenyl-4-(1-phenylethyl)-3,4-dihydropyrazole-2-carboxamide

C25H24N4O4 — CID 70610553

IUPAC(4S)-5-(4-methoxyphenyl)-N-nitro-N-phenyl-4-(1-phenylethyl)-3,4-dihydropyrazole-2-carboxamide
SMILESCOc1ccc(C2=NN(C(=O)N(c3ccccc3)[N+](=O)[O-])C[C@@H]2C(C)c2ccccc2)cc1
InChIInChI=1S/C25H24N4O4/c1-18(19-9-5-3-6-10-19)23-17-27(26-24(23)20-13-15-22(33-2)16-14-20)25(30)28(29(31)32)21-11-7-4-8-12-21/h3-16,18,23H,17H2,1-2H3/t18?,23-/m1/s1
InChIKeyUKLOIJHRBYXJKW-WBPHRXDCSA-N
MW444.49 g/mol
LogP4.95
Rot. Bonds6

About (4S)-5-(4-methoxyphenyl)-N-nitro-N-phenyl-4-(1-phenylethyl)-3,4-dihydropyrazole-2-carboxamide

(4S)-5-(4-methoxyphenyl)-N-nitro-N-phenyl-4-(1-phenylethyl)-3,4-dihydropyrazole-2-carboxamide (PubChem CID 70610553) has the molecular formula C25H24N4O4 and a molecular weight of 444.49 g/mol. Its IUPAC name is (4S)-5-(4-methoxyphenyl)-N-nitro-N-phenyl-4-(1-phenylethyl)-3,4-dihydropyrazole-2-carboxamide.

Molecular Properties

Compound Name(4S)-5-(4-methoxyphenyl)-N-nitro-N-phenyl-4-(1-phenylethyl)-3,4-dihydropyrazole-2-carboxamide
PubChem CID70610553
Molecular FormulaC25H24N4O4
Molecular Weight444.49 g/mol
Exact Mass444.18
IUPAC Name(4S)-5-(4-methoxyphenyl)-N-nitro-N-phenyl-4-(1-phenylethyl)-3,4-dihydropyrazole-2-carboxamide
SMILESCOc1ccc(C2=NN(C(=O)N(c3ccccc3)[N+](=O)[O-])C[C@@H]2C(C)c2ccccc2)cc1
InChIInChI=1S/C25H24N4O4/c1-18(19-9-5-3-6-10-19)23-17-27(26-24(23)20-13-15-22(33-2)16-14-20)25(30)28(29(31)32)21-11-7-4-8-12-21/h3-16,18,23H,17H2,1-2H3/t18?,23-/m1/s1
InChIKeyUKLOIJHRBYXJKW-WBPHRXDCSA-N
XLogP4.95
TPSA88.28 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500444.49
LogP ≤ 54.95
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'N-nitroso', '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 (4S)-5-(4-methoxyphenyl)-N-nitro-N-phenyl-4-(1-phenylethyl)-3,4-dihydropyrazole-2-carboxamide?
The IUPAC name of (4S)-5-(4-methoxyphenyl)-N-nitro-N-phenyl-4-(1-phenylethyl)-3,4-dihydropyrazole-2-carboxamide (CID 70610553) is (4S)-5-(4-methoxyphenyl)-N-nitro-N-phenyl-4-(1-phenylethyl)-3,4-dihydropyrazole-2-carboxamide.
What is the SMILES notation for (4S)-5-(4-methoxyphenyl)-N-nitro-N-phenyl-4-(1-phenylethyl)-3,4-dihydropyrazole-2-carboxamide?
The canonical SMILES for (4S)-5-(4-methoxyphenyl)-N-nitro-N-phenyl-4-(1-phenylethyl)-3,4-dihydropyrazole-2-carboxamide is COc1ccc(C2=NN(C(=O)N(c3ccccc3)[N+](=O)[O-])C[C@@H]2C(C)c2ccccc2)cc1.
What is the InChIKey of (4S)-5-(4-methoxyphenyl)-N-nitro-N-phenyl-4-(1-phenylethyl)-3,4-dihydropyrazole-2-carboxamide?
The InChIKey is UKLOIJHRBYXJKW-WBPHRXDCSA-N. The full InChI is InChI=1S/C25H24N4O4/c1-18(19-9-5-3-6-10-19)23-17-27(26-24(23)20-13-15-22(33-2)16-14-20)25(30)28(29(31)32)21-11-7-4-8-12-21/h3-16,18,23H,17H2,1-2H3/t18?,23-/m1/s1.
What are the key properties of (4S)-5-(4-methoxyphenyl)-N-nitro-N-phenyl-4-(1-phenylethyl)-3,4-dihydropyrazole-2-carboxamide?
(4S)-5-(4-methoxyphenyl)-N-nitro-N-phenyl-4-(1-phenylethyl)-3,4-dihydropyrazole-2-carboxamide has a molecular weight of 444.49 g/mol, XLogP of 4.95, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (4S)-5-(4-methoxyphenyl)-N-nitro-N-phenyl-4-(1-phenylethyl)-3,4-dihydropyrazole-2-carboxamide is sourced from PubChem (CID 70610553), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).