5-amino-3-[4-(2-methyl-5-nitrophenoxy)phenyl]-1-(1-prop-2-enoylpyrrolidin-3-yl)pyrazole-4-carboxamide

C24H24N6O5 — CID 118451826

IUPAC5-amino-3-[4-(2-methyl-5-nitrophenoxy)phenyl]-1-(1-prop-2-enoylpyrrolidin-3-yl)pyrazole-4-carboxamide
SMILESC=CC(=O)N1CCC(n2nc(-c3ccc(Oc4cc([N+](=O)[O-])ccc4C)cc3)c(C(N)=O)c2N)C1
InChIInChI=1S/C24H24N6O5/c1-3-20(31)28-11-10-17(13-28)29-23(25)21(24(26)32)22(27-29)15-5-8-18(9-6-15)35-19-12-16(30(33)34)7-4-14(19)2/h3-9,12,17H,1,10-11,13,25H2,2H3,(H2,26,32)
InChIKeyYXSCXSZZBVFFAT-UHFFFAOYSA-N
MW476.49 g/mol
LogP3.20
Rot. Bonds7

About 5-amino-3-[4-(2-methyl-5-nitrophenoxy)phenyl]-1-(1-prop-2-enoylpyrrolidin-3-yl)pyrazole-4-carboxamide

5-amino-3-[4-(2-methyl-5-nitrophenoxy)phenyl]-1-(1-prop-2-enoylpyrrolidin-3-yl)pyrazole-4-carboxamide (PubChem CID 118451826) has the molecular formula C24H24N6O5 and a molecular weight of 476.49 g/mol. Its IUPAC name is 5-amino-3-[4-(2-methyl-5-nitrophenoxy)phenyl]-1-(1-prop-2-enoylpyrrolidin-3-yl)pyrazole-4-carboxamide.

Molecular Properties

Compound Name5-amino-3-[4-(2-methyl-5-nitrophenoxy)phenyl]-1-(1-prop-2-enoylpyrrolidin-3-yl)pyrazole-4-carboxamide
PubChem CID118451826
Molecular FormulaC24H24N6O5
Molecular Weight476.49 g/mol
Exact Mass476.18
IUPAC Name5-amino-3-[4-(2-methyl-5-nitrophenoxy)phenyl]-1-(1-prop-2-enoylpyrrolidin-3-yl)pyrazole-4-carboxamide
SMILESC=CC(=O)N1CCC(n2nc(-c3ccc(Oc4cc([N+](=O)[O-])ccc4C)cc3)c(C(N)=O)c2N)C1
InChIInChI=1S/C24H24N6O5/c1-3-20(31)28-11-10-17(13-28)29-23(25)21(24(26)32)22(27-29)15-5-8-18(9-6-15)35-19-12-16(30(33)34)7-4-14(19)2/h3-9,12,17H,1,10-11,13,25H2,2H3,(H2,26,32)
InChIKeyYXSCXSZZBVFFAT-UHFFFAOYSA-N
XLogP3.20
TPSA159.61 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500476.49
LogP ≤ 53.20
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze 5-amino-3-[4-(2-methyl-5-nitrophenoxy)phenyl]-1-(1-prop-2-enoylpyrrolidin-3-yl)pyrazole-4-carboxamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

5-amino-N-methyl-3-(4-phenoxyphenyl)-1-(1-prop-2-enoylpiperidin-3-yl)pyrazole-4-carboxamide
CID 75202756
5-amino-1-[(3R)-1-[(Z)-4,4-dihydroxybut-2-enoyl]pyrrolidin-3-yl]-3-(4-phenoxyphenyl)pyrazole-4-carboxamide
CID 129157921
5-amino-1-[(4S)-1-prop-2-enoylazocan-4-yl]-3-(4-propoxyphenyl)pyrazole-4-carboxamide
CID 138549514
5-amino-3-(4-phenoxyphenyl)-1-[(3R)-1-prop-2-enoylpiperidin-3-yl]pyrazole-4-carboxamide;1-(1-but-2-ynoylpiperidin-4-yl)-3-(4-phenoxyphenyl)pyrazole-4-carboxamide;3-(4-phenoxyphenyl)-1-(1-prop-2-enoylpiperidin-4-yl)pyrazole-4-carboxamide
CID 161201505
5-amino-3-(3-chloro-4-propan-2-yloxyphenyl)-1-(1-prop-2-enoylpiperidin-4-yl)pyrazole-4-carboxamide
CID 123810203
5-amino-1-(1-ethenylsulfonylpyrrolidin-3-yl)-3-(4-phenoxyphenyl)pyrazole-4-carboxamide
CID 129137329
5-[2-(dimethylamino)ethylamino]-3-(4-phenoxyphenyl)-1-(1-prop-2-enoylpiperidin-3-yl)pyrazole-4-carboxamide
CID 75204255
5-amino-1-[(3R)-1-cyanopiperidin-3-yl]-3-[4-(4-methylphenoxy)phenyl]pyrazole-4-carboxamide
CID 118445299
5-amino-1-(1-but-2-ynoylpyrrolidin-3-yl)-3-(4-cyclohexyloxyphenyl)pyrazole-4-carboxamide
CID 163208541
(9S)-4-(4-phenoxyphenyl)-11-prop-2-enoyl-2,3,7,11-tetrazatricyclo[7.4.0.02,6]trideca-3,5-diene-5-carboxamide
CID 144735873
5-(cyclopropylamino)-3-(4-phenoxyphenyl)-1-(1-prop-2-enoylpiperidin-3-yl)pyrazole-4-carboxamide
CID 75204139
5-amino-1-[(4S)-1-prop-2-enoylazocan-4-yl]-3-[4-(trifluoromethyl)phenyl]pyrazole-4-carboxamide
CID 138549790

Frequently Asked Questions

What is the IUPAC name of 5-amino-3-[4-(2-methyl-5-nitrophenoxy)phenyl]-1-(1-prop-2-enoylpyrrolidin-3-yl)pyrazole-4-carboxamide?
The IUPAC name of 5-amino-3-[4-(2-methyl-5-nitrophenoxy)phenyl]-1-(1-prop-2-enoylpyrrolidin-3-yl)pyrazole-4-carboxamide (CID 118451826) is 5-amino-3-[4-(2-methyl-5-nitrophenoxy)phenyl]-1-(1-prop-2-enoylpyrrolidin-3-yl)pyrazole-4-carboxamide.
What is the SMILES notation for 5-amino-3-[4-(2-methyl-5-nitrophenoxy)phenyl]-1-(1-prop-2-enoylpyrrolidin-3-yl)pyrazole-4-carboxamide?
The canonical SMILES for 5-amino-3-[4-(2-methyl-5-nitrophenoxy)phenyl]-1-(1-prop-2-enoylpyrrolidin-3-yl)pyrazole-4-carboxamide is C=CC(=O)N1CCC(n2nc(-c3ccc(Oc4cc([N+](=O)[O-])ccc4C)cc3)c(C(N)=O)c2N)C1.
What is the InChIKey of 5-amino-3-[4-(2-methyl-5-nitrophenoxy)phenyl]-1-(1-prop-2-enoylpyrrolidin-3-yl)pyrazole-4-carboxamide?
The InChIKey is YXSCXSZZBVFFAT-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H24N6O5/c1-3-20(31)28-11-10-17(13-28)29-23(25)21(24(26)32)22(27-29)15-5-8-18(9-6-15)35-19-12-16(30(33)34)7-4-14(19)2/h3-9,12,17H,1,10-11,13,25H2,2H3,(H2,26,32).
What are the key properties of 5-amino-3-[4-(2-methyl-5-nitrophenoxy)phenyl]-1-(1-prop-2-enoylpyrrolidin-3-yl)pyrazole-4-carboxamide?
5-amino-3-[4-(2-methyl-5-nitrophenoxy)phenyl]-1-(1-prop-2-enoylpyrrolidin-3-yl)pyrazole-4-carboxamide has a molecular weight of 476.49 g/mol, XLogP of 3.20, 7 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 5-amino-3-[4-(2-methyl-5-nitrophenoxy)phenyl]-1-(1-prop-2-enoylpyrrolidin-3-yl)pyrazole-4-carboxamide is sourced from PubChem (CID 118451826), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).