4-(ethylamino)-N-[(Z)-(3-methyl-1-phenyl-5-pyrrolidin-1-ylpyrazol-4-yl)methylideneamino]-3-nitrobenzamide

C24H27N7O3 — CID 6012797

IUPAC4-(ethylamino)-N-[(Z)-(3-methyl-1-phenyl-5-pyrrolidin-1-ylpyrazol-4-yl)methylideneamino]-3-nitrobenzamide
SMILESCCNc1ccc(C(=O)N/N=C\c2c(C)nn(-c3ccccc3)c2N2CCCC2)cc1[N+](=O)[O-]
InChIInChI=1S/C24H27N7O3/c1-3-25-21-12-11-18(15-22(21)31(33)34)23(32)27-26-16-20-17(2)28-30(19-9-5-4-6-10-19)24(20)29-13-7-8-14-29/h4-6,9-12,15-16,25H,3,7-8,13-14H2,1-2H3,(H,27,32)/b26-16-
InChIKeyYYEBAWNWKVJNSQ-QQXSKIMKSA-N
MW461.53 g/mol
LogP3.88
Rot. Bonds8

About 4-(ethylamino)-N-[(Z)-(3-methyl-1-phenyl-5-pyrrolidin-1-ylpyrazol-4-yl)methylideneamino]-3-nitrobenzamide

4-(ethylamino)-N-[(Z)-(3-methyl-1-phenyl-5-pyrrolidin-1-ylpyrazol-4-yl)methylideneamino]-3-nitrobenzamide (PubChem CID 6012797) has the molecular formula C24H27N7O3 and a molecular weight of 461.53 g/mol. Its IUPAC name is 4-(ethylamino)-N-[(Z)-(3-methyl-1-phenyl-5-pyrrolidin-1-ylpyrazol-4-yl)methylideneamino]-3-nitrobenzamide.

Molecular Properties

Compound Name4-(ethylamino)-N-[(Z)-(3-methyl-1-phenyl-5-pyrrolidin-1-ylpyrazol-4-yl)methylideneamino]-3-nitrobenzamide
PubChem CID6012797
Molecular FormulaC24H27N7O3
Molecular Weight461.53 g/mol
Exact Mass461.22
IUPAC Name4-(ethylamino)-N-[(Z)-(3-methyl-1-phenyl-5-pyrrolidin-1-ylpyrazol-4-yl)methylideneamino]-3-nitrobenzamide
SMILESCCNc1ccc(C(=O)N/N=C\c2c(C)nn(-c3ccccc3)c2N2CCCC2)cc1[N+](=O)[O-]
InChIInChI=1S/C24H27N7O3/c1-3-25-21-12-11-18(15-22(21)31(33)34)23(32)27-26-16-20-17(2)28-30(19-9-5-4-6-10-19)24(20)29-13-7-8-14-29/h4-6,9-12,15-16,25H,3,7-8,13-14H2,1-2H3,(H,27,32)/b26-16-
InChIKeyYYEBAWNWKVJNSQ-QQXSKIMKSA-N
XLogP3.88
TPSA117.69 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500461.53
LogP ≤ 53.88
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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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Related Compounds

4-[(2Z)-2-[(3-methyl-1-phenyl-5-pyrrolidin-1-ylpyrazol-4-yl)methylidene]hydrazinyl]-3-nitrobenzenesulfonamide
CID 6254805
2-[[4-[2-[(3-methyl-1-phenyl-5-pyrrolidin-1-ylpyrazol-4-yl)methylidene]hydrazinyl]-3-nitrophenyl]sulfonylamino]benzoic acid
CID 3490670
N-[(3-methyl-1-phenyl-5-pyrrolidin-1-ylpyrazol-4-yl)methylideneamino]-3-piperidin-1-ylsulfonylbenzamide
CID 5035048
3-[(2-methoxyphenyl)sulfamoyl]-N-[(3-methyl-1-phenyl-5-pyrrolidin-1-ylpyrazol-4-yl)methylideneamino]benzamide
CID 3256527
methyl N-[(Z)-(3-methyl-1-phenyl-5-pyrrolidin-1-ylpyrazol-4-yl)methylideneamino]carbamate
CID 9291809
2-[[2-[2-[(3-methyl-1-phenyl-5-pyrrolidin-1-ylpyrazol-4-yl)methylidene]hydrazinyl]-5-nitrophenyl]sulfonylamino]benzoic acid
CID 5215188
N-(3-chlorophenyl)-4-[(2Z)-2-[(3-methyl-1-phenyl-5-pyrrolidin-1-ylpyrazol-4-yl)methylidene]hydrazinyl]-3-nitrobenzenesulfonamide
CID 6283455
N-[(3,5-dimethyl-1-phenylpyrazol-4-yl)methylideneamino]-3-nitrobenzamide
CID 3888032
[(3-methyl-1-phenyl-5-piperidin-1-ylpyrazol-4-yl)methylideneamino]thiourea
CID 4089778
N-[(Z)-(5-chloro-3-methyl-1-phenylpyrazol-4-yl)methylideneamino]-4-nitrobenzamide
CID 9014963
N-(4-chlorophenyl)-2-[2-[(3-methyl-1-phenyl-5-pyrrolidin-1-ylpyrazol-4-yl)methylidene]hydrazinyl]-5-nitrobenzenesulfonamide
CID 4830839
N-[(3-methyl-1-phenyl-5-pyrrolidin-1-ylpyrazol-4-yl)methylideneamino]-2-(5-methyl-2-propan-2-ylphenoxy)acetamide
CID 2390859

Frequently Asked Questions

What is the IUPAC name of 4-(ethylamino)-N-[(Z)-(3-methyl-1-phenyl-5-pyrrolidin-1-ylpyrazol-4-yl)methylideneamino]-3-nitrobenzamide?
The IUPAC name of 4-(ethylamino)-N-[(Z)-(3-methyl-1-phenyl-5-pyrrolidin-1-ylpyrazol-4-yl)methylideneamino]-3-nitrobenzamide (CID 6012797) is 4-(ethylamino)-N-[(Z)-(3-methyl-1-phenyl-5-pyrrolidin-1-ylpyrazol-4-yl)methylideneamino]-3-nitrobenzamide.
What is the SMILES notation for 4-(ethylamino)-N-[(Z)-(3-methyl-1-phenyl-5-pyrrolidin-1-ylpyrazol-4-yl)methylideneamino]-3-nitrobenzamide?
The canonical SMILES for 4-(ethylamino)-N-[(Z)-(3-methyl-1-phenyl-5-pyrrolidin-1-ylpyrazol-4-yl)methylideneamino]-3-nitrobenzamide is CCNc1ccc(C(=O)N/N=C\c2c(C)nn(-c3ccccc3)c2N2CCCC2)cc1[N+](=O)[O-].
What is the InChIKey of 4-(ethylamino)-N-[(Z)-(3-methyl-1-phenyl-5-pyrrolidin-1-ylpyrazol-4-yl)methylideneamino]-3-nitrobenzamide?
The InChIKey is YYEBAWNWKVJNSQ-QQXSKIMKSA-N. The full InChI is InChI=1S/C24H27N7O3/c1-3-25-21-12-11-18(15-22(21)31(33)34)23(32)27-26-16-20-17(2)28-30(19-9-5-4-6-10-19)24(20)29-13-7-8-14-29/h4-6,9-12,15-16,25H,3,7-8,13-14H2,1-2H3,(H,27,32)/b26-16-.
What are the key properties of 4-(ethylamino)-N-[(Z)-(3-methyl-1-phenyl-5-pyrrolidin-1-ylpyrazol-4-yl)methylideneamino]-3-nitrobenzamide?
4-(ethylamino)-N-[(Z)-(3-methyl-1-phenyl-5-pyrrolidin-1-ylpyrazol-4-yl)methylideneamino]-3-nitrobenzamide has a molecular weight of 461.53 g/mol, XLogP of 3.88, 8 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(ethylamino)-N-[(Z)-(3-methyl-1-phenyl-5-pyrrolidin-1-ylpyrazol-4-yl)methylideneamino]-3-nitrobenzamide is sourced from PubChem (CID 6012797), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).