N-[1,1-dicyclopropyl-3-[4-(3,5-dimethyl-1H-pyrazol-4-yl)anilino]-3-oxopropan-2-ylidene]-2-penta-1,4-dien-3-ylpyrazole-3-carboxamide

C29H32N6O2 — CID 176668483

IUPACN-[1,1-dicyclopropyl-3-[4-(3,5-dimethyl-1H-pyrazol-4-yl)anilino]-3-oxopropan-2-ylidene]-2-penta-1,4-dien-3-ylpyrazole-3-carboxamide
SMILESC=CC(C=C)n1nccc1C(=O)/N=C(/C(=O)Nc1ccc(-c2c(C)n[nH]c2C)cc1)C(C1CC1)C1CC1
InChIInChI=1S/C29H32N6O2/c1-5-23(6-2)35-24(15-16-30-35)28(36)32-27(26(20-7-8-20)21-9-10-21)29(37)31-22-13-11-19(12-14-22)25-17(3)33-34-18(25)4/h5-6,11-16,20-21,23,26H,1-2,7-10H2,3-4H3,(H,31,37)(H,33,34)/b32-27+
InChIKeySOLZAXDYAAGOAP-QVAGMWBUSA-N
MW496.62 g/mol
LogP5.46
Rot. Bonds10

About N-[1,1-dicyclopropyl-3-[4-(3,5-dimethyl-1H-pyrazol-4-yl)anilino]-3-oxopropan-2-ylidene]-2-penta-1,4-dien-3-ylpyrazole-3-carboxamide

N-[1,1-dicyclopropyl-3-[4-(3,5-dimethyl-1H-pyrazol-4-yl)anilino]-3-oxopropan-2-ylidene]-2-penta-1,4-dien-3-ylpyrazole-3-carboxamide (PubChem CID 176668483) has the molecular formula C29H32N6O2 and a molecular weight of 496.62 g/mol. Its IUPAC name is N-[1,1-dicyclopropyl-3-[4-(3,5-dimethyl-1H-pyrazol-4-yl)anilino]-3-oxopropan-2-ylidene]-2-penta-1,4-dien-3-ylpyrazole-3-carboxamide.

Molecular Properties

Compound NameN-[1,1-dicyclopropyl-3-[4-(3,5-dimethyl-1H-pyrazol-4-yl)anilino]-3-oxopropan-2-ylidene]-2-penta-1,4-dien-3-ylpyrazole-3-carboxamide
PubChem CID176668483
Molecular FormulaC29H32N6O2
Molecular Weight496.62 g/mol
Exact Mass496.26
IUPAC NameN-[1,1-dicyclopropyl-3-[4-(3,5-dimethyl-1H-pyrazol-4-yl)anilino]-3-oxopropan-2-ylidene]-2-penta-1,4-dien-3-ylpyrazole-3-carboxamide
SMILESC=CC(C=C)n1nccc1C(=O)/N=C(/C(=O)Nc1ccc(-c2c(C)n[nH]c2C)cc1)C(C1CC1)C1CC1
InChIInChI=1S/C29H32N6O2/c1-5-23(6-2)35-24(15-16-30-35)28(36)32-27(26(20-7-8-20)21-9-10-21)29(37)31-22-13-11-19(12-14-22)25-17(3)33-34-18(25)4/h5-6,11-16,20-21,23,26H,1-2,7-10H2,3-4H3,(H,31,37)(H,33,34)/b32-27+
InChIKeySOLZAXDYAAGOAP-QVAGMWBUSA-N
XLogP5.46
TPSA105.03 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500496.62
LogP ≤ 55.46
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Analyze N-[1,1-dicyclopropyl-3-[4-(3,5-dimethyl-1H-pyrazol-4-yl)anilino]-3-oxopropan-2-ylidene]-2-penta-1,4-dien-3-ylpyrazole-3-carboxamide with MolForge

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

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of N-[1,1-dicyclopropyl-3-[4-(3,5-dimethyl-1H-pyrazol-4-yl)anilino]-3-oxopropan-2-ylidene]-2-penta-1,4-dien-3-ylpyrazole-3-carboxamide?
The IUPAC name of N-[1,1-dicyclopropyl-3-[4-(3,5-dimethyl-1H-pyrazol-4-yl)anilino]-3-oxopropan-2-ylidene]-2-penta-1,4-dien-3-ylpyrazole-3-carboxamide (CID 176668483) is N-[1,1-dicyclopropyl-3-[4-(3,5-dimethyl-1H-pyrazol-4-yl)anilino]-3-oxopropan-2-ylidene]-2-penta-1,4-dien-3-ylpyrazole-3-carboxamide.
What is the SMILES notation for N-[1,1-dicyclopropyl-3-[4-(3,5-dimethyl-1H-pyrazol-4-yl)anilino]-3-oxopropan-2-ylidene]-2-penta-1,4-dien-3-ylpyrazole-3-carboxamide?
The canonical SMILES for N-[1,1-dicyclopropyl-3-[4-(3,5-dimethyl-1H-pyrazol-4-yl)anilino]-3-oxopropan-2-ylidene]-2-penta-1,4-dien-3-ylpyrazole-3-carboxamide is C=CC(C=C)n1nccc1C(=O)/N=C(/C(=O)Nc1ccc(-c2c(C)n[nH]c2C)cc1)C(C1CC1)C1CC1.
What is the InChIKey of N-[1,1-dicyclopropyl-3-[4-(3,5-dimethyl-1H-pyrazol-4-yl)anilino]-3-oxopropan-2-ylidene]-2-penta-1,4-dien-3-ylpyrazole-3-carboxamide?
The InChIKey is SOLZAXDYAAGOAP-QVAGMWBUSA-N. The full InChI is InChI=1S/C29H32N6O2/c1-5-23(6-2)35-24(15-16-30-35)28(36)32-27(26(20-7-8-20)21-9-10-21)29(37)31-22-13-11-19(12-14-22)25-17(3)33-34-18(25)4/h5-6,11-16,20-21,23,26H,1-2,7-10H2,3-4H3,(H,31,37)(H,33,34)/b32-27+.
What are the key properties of N-[1,1-dicyclopropyl-3-[4-(3,5-dimethyl-1H-pyrazol-4-yl)anilino]-3-oxopropan-2-ylidene]-2-penta-1,4-dien-3-ylpyrazole-3-carboxamide?
N-[1,1-dicyclopropyl-3-[4-(3,5-dimethyl-1H-pyrazol-4-yl)anilino]-3-oxopropan-2-ylidene]-2-penta-1,4-dien-3-ylpyrazole-3-carboxamide has a molecular weight of 496.62 g/mol, XLogP of 5.46, 10 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1,1-dicyclopropyl-3-[4-(3,5-dimethyl-1H-pyrazol-4-yl)anilino]-3-oxopropan-2-ylidene]-2-penta-1,4-dien-3-ylpyrazole-3-carboxamide is sourced from PubChem (CID 176668483), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).