N-(4-tert-butylcyclohexyl)-4-[[(3E,6Z)-4-fluoroocta-3,6-dienoyl]amino]-1H-pyrazole-5-carboxamide

C22H33FN4O2 — CID 142995011

IUPACN-(4-tert-butylcyclohexyl)-4-[[(3E,6Z)-4-fluoroocta-3,6-dienoyl]amino]-1H-pyrazole-5-carboxamide
SMILESC/C=C\C/C(F)=C\CC(=O)Nc1cn[nH]c1C(=O)NC1CCC(C(C)(C)C)CC1
InChIInChI=1S/C22H33FN4O2/c1-5-6-7-16(23)10-13-19(28)26-18-14-24-27-20(18)21(29)25-17-11-8-15(9-12-17)22(2,3)4/h5-6,10,14-15,17H,7-9,11-13H2,1-4H3,(H,24,27)(H,25,29)(H,26,28)/b6-5-,16-10+
InChIKeyMOCAUPLLQZSZTH-PMMPAVQRSA-N
MW404.53 g/mol
LogP4.89
Rot. Bonds7

About N-(4-tert-butylcyclohexyl)-4-[[(3E,6Z)-4-fluoroocta-3,6-dienoyl]amino]-1H-pyrazole-5-carboxamide

N-(4-tert-butylcyclohexyl)-4-[[(3E,6Z)-4-fluoroocta-3,6-dienoyl]amino]-1H-pyrazole-5-carboxamide (PubChem CID 142995011) has the molecular formula C22H33FN4O2 and a molecular weight of 404.53 g/mol. Its IUPAC name is N-(4-tert-butylcyclohexyl)-4-[[(3E,6Z)-4-fluoroocta-3,6-dienoyl]amino]-1H-pyrazole-5-carboxamide.

Molecular Properties

Compound NameN-(4-tert-butylcyclohexyl)-4-[[(3E,6Z)-4-fluoroocta-3,6-dienoyl]amino]-1H-pyrazole-5-carboxamide
PubChem CID142995011
Molecular FormulaC22H33FN4O2
Molecular Weight404.53 g/mol
Exact Mass404.26
IUPAC NameN-(4-tert-butylcyclohexyl)-4-[[(3E,6Z)-4-fluoroocta-3,6-dienoyl]amino]-1H-pyrazole-5-carboxamide
SMILESC/C=C\C/C(F)=C\CC(=O)Nc1cn[nH]c1C(=O)NC1CCC(C(C)(C)C)CC1
InChIInChI=1S/C22H33FN4O2/c1-5-6-7-16(23)10-13-19(28)26-18-14-24-27-20(18)21(29)25-17-11-8-15(9-12-17)22(2,3)4/h5-6,10,14-15,17H,7-9,11-13H2,1-4H3,(H,24,27)(H,25,29)(H,26,28)/b6-5-,16-10+
InChIKeyMOCAUPLLQZSZTH-PMMPAVQRSA-N
XLogP4.89
TPSA86.88 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.53
LogP ≤ 54.89
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

4-[(4-fluorocyclohexa-1,3-diene-1-carbonyl)amino]-N-[1-(4-methylpentan-2-yl)piperidin-4-yl]-1H-pyrazole-5-carboxamide
CID 70308871
4-[(2,6-difluorocyclohexa-2,4-diene-1-carbonyl)amino]-N-[4-(methanesulfonamidomethyl)cyclohexyl]-1H-pyrazole-5-carboxamide
CID 70323388
N-cyclohexyl-4-[[(2E)-2-[(E)-2-fluoroprop-1-enyl]-4-(4-methylpiperazin-1-yl)penta-2,4-dienoyl]amino]-1H-pyrazole-5-carboxamide
CID 88997186
4-[[(2R)-2,6-difluoro-2-methylcyclohexanecarbonyl]amino]-N-[4-[(oxan-4-ylamino)methyl]cyclohexyl]-1H-pyrazole-5-carboxamide
CID 142995075
4-(cyclohexylamino)-N-[(2E,4Z)-6-fluorohepta-2,4,6-trien-3-yl]-1H-pyrazole-5-carboxamide
CID 142995110
4-[(2,6-difluorocyclohexanecarbonyl)amino]-N-[1-(1-methylpiperidin-4-yl)piperidin-4-yl]-1H-pyrazole-5-carboxamide
CID 143263713
N-(1-tert-butylpiperidin-4-yl)-4-[(2,6-difluorocyclohexanecarbonyl)amino]-1H-pyrazole-5-carboxamide
CID 143263765
N-(4-tert-butylcyclohexyl)-4-(3-fluorobut-3-enoylamino)-1H-pyrazole-5-carboxamide
CID 143263577
N-cyclopentyl-4-(2-ethylbutanoylamino)-1H-pyrazole-5-carboxamide
CID 68988803
4-[(2-cyclopentylacetyl)amino]-N-propan-2-yl-1H-pyrazole-5-carboxamide
CID 69378387
4-(cyclohexanecarbonylamino)-N-methyl-1H-pyrazole-5-carboxamide
CID 69378578
4-(cyclohexanecarbonylamino)-N-cyclopentyl-1H-pyrazole-5-carboxamide
CID 69379388

Frequently Asked Questions

What is the IUPAC name of N-(4-tert-butylcyclohexyl)-4-[[(3E,6Z)-4-fluoroocta-3,6-dienoyl]amino]-1H-pyrazole-5-carboxamide?
The IUPAC name of N-(4-tert-butylcyclohexyl)-4-[[(3E,6Z)-4-fluoroocta-3,6-dienoyl]amino]-1H-pyrazole-5-carboxamide (CID 142995011) is N-(4-tert-butylcyclohexyl)-4-[[(3E,6Z)-4-fluoroocta-3,6-dienoyl]amino]-1H-pyrazole-5-carboxamide.
What is the SMILES notation for N-(4-tert-butylcyclohexyl)-4-[[(3E,6Z)-4-fluoroocta-3,6-dienoyl]amino]-1H-pyrazole-5-carboxamide?
The canonical SMILES for N-(4-tert-butylcyclohexyl)-4-[[(3E,6Z)-4-fluoroocta-3,6-dienoyl]amino]-1H-pyrazole-5-carboxamide is C/C=C\C/C(F)=C\CC(=O)Nc1cn[nH]c1C(=O)NC1CCC(C(C)(C)C)CC1.
What is the InChIKey of N-(4-tert-butylcyclohexyl)-4-[[(3E,6Z)-4-fluoroocta-3,6-dienoyl]amino]-1H-pyrazole-5-carboxamide?
The InChIKey is MOCAUPLLQZSZTH-PMMPAVQRSA-N. The full InChI is InChI=1S/C22H33FN4O2/c1-5-6-7-16(23)10-13-19(28)26-18-14-24-27-20(18)21(29)25-17-11-8-15(9-12-17)22(2,3)4/h5-6,10,14-15,17H,7-9,11-13H2,1-4H3,(H,24,27)(H,25,29)(H,26,28)/b6-5-,16-10+.
What are the key properties of N-(4-tert-butylcyclohexyl)-4-[[(3E,6Z)-4-fluoroocta-3,6-dienoyl]amino]-1H-pyrazole-5-carboxamide?
N-(4-tert-butylcyclohexyl)-4-[[(3E,6Z)-4-fluoroocta-3,6-dienoyl]amino]-1H-pyrazole-5-carboxamide has a molecular weight of 404.53 g/mol, XLogP of 4.89, 7 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-tert-butylcyclohexyl)-4-[[(3E,6Z)-4-fluoroocta-3,6-dienoyl]amino]-1H-pyrazole-5-carboxamide is sourced from PubChem (CID 142995011), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).