N-[2-[4-[(Z)-2-amino-4-iminopent-2-en-3-yl]anilino]-1-cyclohexyl-2-oxoethyl]-2-prop-2-enylpyrazole-3-carboxamide

C26H34N6O2 — CID 176668422

IUPACN-[2-[4-[(Z)-2-amino-4-iminopent-2-en-3-yl]anilino]-1-cyclohexyl-2-oxoethyl]-2-prop-2-enylpyrazole-3-carboxamide
SMILES[H]/N=C(C)/C(=C(/C)N)c1ccc(NC(=O)C(NC(=O)c2ccnn2CC=C)C2CCCCC2)cc1
InChIInChI=1S/C26H34N6O2/c1-4-16-32-22(14-15-29-32)25(33)31-24(20-8-6-5-7-9-20)26(34)30-21-12-10-19(11-13-21)23(17(2)27)18(3)28/h4,10-15,20,24,27H,1,5-9,16,28H2,2-3H3,(H,30,34)(H,31,33)/b23-18+,27-17+
InChIKeyRMNNXNQTXLPKSH-ITOISGSPSA-N
MW462.60 g/mol
LogP4.12
Rot. Bonds9

About N-[2-[4-[(Z)-2-amino-4-iminopent-2-en-3-yl]anilino]-1-cyclohexyl-2-oxoethyl]-2-prop-2-enylpyrazole-3-carboxamide

N-[2-[4-[(Z)-2-amino-4-iminopent-2-en-3-yl]anilino]-1-cyclohexyl-2-oxoethyl]-2-prop-2-enylpyrazole-3-carboxamide (PubChem CID 176668422) has the molecular formula C26H34N6O2 and a molecular weight of 462.60 g/mol. Its IUPAC name is N-[2-[4-[(Z)-2-amino-4-iminopent-2-en-3-yl]anilino]-1-cyclohexyl-2-oxoethyl]-2-prop-2-enylpyrazole-3-carboxamide.

Molecular Properties

Compound NameN-[2-[4-[(Z)-2-amino-4-iminopent-2-en-3-yl]anilino]-1-cyclohexyl-2-oxoethyl]-2-prop-2-enylpyrazole-3-carboxamide
PubChem CID176668422
Molecular FormulaC26H34N6O2
Molecular Weight462.60 g/mol
Exact Mass462.27
IUPAC NameN-[2-[4-[(Z)-2-amino-4-iminopent-2-en-3-yl]anilino]-1-cyclohexyl-2-oxoethyl]-2-prop-2-enylpyrazole-3-carboxamide
SMILES[H]/N=C(C)/C(=C(/C)N)c1ccc(NC(=O)C(NC(=O)c2ccnn2CC=C)C2CCCCC2)cc1
InChIInChI=1S/C26H34N6O2/c1-4-16-32-22(14-15-29-32)25(33)31-24(20-8-6-5-7-9-20)26(34)30-21-12-10-19(11-13-21)23(17(2)27)18(3)28/h4,10-15,20,24,27H,1,5-9,16,28H2,2-3H3,(H,30,34)(H,31,33)/b23-18+,27-17+
InChIKeyRMNNXNQTXLPKSH-ITOISGSPSA-N
XLogP4.12
TPSA125.89 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500462.60
LogP ≤ 54.12
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

N-[(1S)-2-[4-[(Z)-2-amino-4-imino-5-[2-(2-methoxyethoxy)ethoxy]pent-2-en-3-yl]anilino]-1-cycloheptyl-2-oxoethyl]-2-propan-2-ylpyrazole-3-carboxamide
CID 177147034
N-[1-cycloheptyl-2-[[6-(3,5-dimethyl-1,2-oxazol-4-yl)-3-pyridinyl]amino]-2-oxoethyl]-2-ethylpyrazole-3-carboxamide
CID 162362258
methyl (2S)-2-cycloheptyl-2-[(2-ethylpyrazole-3-carbonyl)amino]acetate
CID 170982661
N-[1-cyclohexyl-2-[2-fluoro-4-[1-[methyl(2,2,2-trifluoroethyl)amino]-1-oxopropan-2-yl]anilino]-2-oxoethyl]-2-prop-2-enylpyrazole-3-carboxamide
CID 176668423
N-[(1S)-1-cyclopentyl-2-[4-(2,4-dimethyl-1-oxidopyridin-1-ium-3-yl)anilino]-2-oxoethyl]-2-ethylpyrazole-3-carboxamide
CID 164514278
2-but-3-en-2-yl-N-[1-cyclohexyl-2-[4-(3,5-dimethyl-1H-pyrazol-4-yl)anilino]-2-oxoethyl]pyrazole-3-carboxamide
CID 176668391
N-[1-cycloheptyl-2-[4-(4-methyl-1,2,4-triazol-3-yl)anilino]-2-oxoethyl]-2-methylpyrazole-3-carboxamide
CID 167148835
N-[(1S)-1-cyclopentyl-2-[4-[2-methyl-4-(trifluoromethyl)-3-pyridinyl]anilino]-2-oxoethyl]-2-ethylpyrazole-3-carboxamide
CID 170425392
N-[(1S)-1-cyclohexyl-2-[4-(3,5-dimethyl-1H-pyrazol-4-yl)anilino]-2-oxoethyl]-2-cyclopropylpyrazole-3-carboxamide
CID 156779285
N-[(1S)-1-cycloheptyl-2-[4-(3,5-dimethyl-1H-pyrazol-4-yl)anilino]-2-oxoethyl]-2-[3-(2-methoxyethoxy)propyl]pyrazole-3-carboxamide
CID 177146963
N-[4-[(Z)-2-amino-4-iminopent-2-en-3-yl]phenyl]-3,3-dicyclopropyl-2-(5-methyl-4-phenyl-1H-imidazol-2-yl)propanamide
CID 166903435
N-[(1S)-2-[4-[(2R)-3-[2-(azetidin-1-yl)ethylamino]-3-oxo-2-(propanoylamino)propyl]anilino]-1-cyclohexyl-2-oxoethyl]-2-methylpyrazole-3-carboxamide
CID 154677283

Frequently Asked Questions

What is the IUPAC name of N-[2-[4-[(Z)-2-amino-4-iminopent-2-en-3-yl]anilino]-1-cyclohexyl-2-oxoethyl]-2-prop-2-enylpyrazole-3-carboxamide?
The IUPAC name of N-[2-[4-[(Z)-2-amino-4-iminopent-2-en-3-yl]anilino]-1-cyclohexyl-2-oxoethyl]-2-prop-2-enylpyrazole-3-carboxamide (CID 176668422) is N-[2-[4-[(Z)-2-amino-4-iminopent-2-en-3-yl]anilino]-1-cyclohexyl-2-oxoethyl]-2-prop-2-enylpyrazole-3-carboxamide.
What is the SMILES notation for N-[2-[4-[(Z)-2-amino-4-iminopent-2-en-3-yl]anilino]-1-cyclohexyl-2-oxoethyl]-2-prop-2-enylpyrazole-3-carboxamide?
The canonical SMILES for N-[2-[4-[(Z)-2-amino-4-iminopent-2-en-3-yl]anilino]-1-cyclohexyl-2-oxoethyl]-2-prop-2-enylpyrazole-3-carboxamide is [H]/N=C(C)/C(=C(/C)N)c1ccc(NC(=O)C(NC(=O)c2ccnn2CC=C)C2CCCCC2)cc1.
What is the InChIKey of N-[2-[4-[(Z)-2-amino-4-iminopent-2-en-3-yl]anilino]-1-cyclohexyl-2-oxoethyl]-2-prop-2-enylpyrazole-3-carboxamide?
The InChIKey is RMNNXNQTXLPKSH-ITOISGSPSA-N. The full InChI is InChI=1S/C26H34N6O2/c1-4-16-32-22(14-15-29-32)25(33)31-24(20-8-6-5-7-9-20)26(34)30-21-12-10-19(11-13-21)23(17(2)27)18(3)28/h4,10-15,20,24,27H,1,5-9,16,28H2,2-3H3,(H,30,34)(H,31,33)/b23-18+,27-17+.
What are the key properties of N-[2-[4-[(Z)-2-amino-4-iminopent-2-en-3-yl]anilino]-1-cyclohexyl-2-oxoethyl]-2-prop-2-enylpyrazole-3-carboxamide?
N-[2-[4-[(Z)-2-amino-4-iminopent-2-en-3-yl]anilino]-1-cyclohexyl-2-oxoethyl]-2-prop-2-enylpyrazole-3-carboxamide has a molecular weight of 462.60 g/mol, XLogP of 4.12, 9 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[4-[(Z)-2-amino-4-iminopent-2-en-3-yl]anilino]-1-cyclohexyl-2-oxoethyl]-2-prop-2-enylpyrazole-3-carboxamide is sourced from PubChem (CID 176668422), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).