N,N-dicyclohexyl-5-[(3E,5Z)-hepta-1,3,5-trien-4-yl]-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-3-carboxamide

C27H37F3N4O — CID 142866470

IUPACN,N-dicyclohexyl-5-[(3E,5Z)-hepta-1,3,5-trien-4-yl]-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-3-carboxamide
SMILESC=C/C=C(\C=C/C)C1CC(C(F)(F)F)n2ncc(C(=O)N(C3CCCCC3)C3CCCCC3)c2N1
InChIInChI=1S/C27H37F3N4O/c1-3-11-19(12-4-2)23-17-24(27(28,29)30)34-25(32-23)22(18-31-34)26(35)33(20-13-7-5-8-14-20)21-15-9-6-10-16-21/h3-4,11-12,18,20-21,23-24,32H,1,5-10,13-17H2,2H3/b12-4-,19-11+
InChIKeyCCMPCPIKYHVAEY-JNZYCPCZSA-N
MW490.61 g/mol
LogP6.97
Rot. Bonds6

About N,N-dicyclohexyl-5-[(3E,5Z)-hepta-1,3,5-trien-4-yl]-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-3-carboxamide

N,N-dicyclohexyl-5-[(3E,5Z)-hepta-1,3,5-trien-4-yl]-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-3-carboxamide (PubChem CID 142866470) has the molecular formula C27H37F3N4O and a molecular weight of 490.61 g/mol. Its IUPAC name is N,N-dicyclohexyl-5-[(3E,5Z)-hepta-1,3,5-trien-4-yl]-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-3-carboxamide.

Molecular Properties

Compound NameN,N-dicyclohexyl-5-[(3E,5Z)-hepta-1,3,5-trien-4-yl]-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-3-carboxamide
PubChem CID142866470
Molecular FormulaC27H37F3N4O
Molecular Weight490.61 g/mol
Exact Mass490.29
IUPAC NameN,N-dicyclohexyl-5-[(3E,5Z)-hepta-1,3,5-trien-4-yl]-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-3-carboxamide
SMILESC=C/C=C(\C=C/C)C1CC(C(F)(F)F)n2ncc(C(=O)N(C3CCCCC3)C3CCCCC3)c2N1
InChIInChI=1S/C27H37F3N4O/c1-3-11-19(12-4-2)23-17-24(27(28,29)30)34-25(32-23)22(18-31-34)26(35)33(20-13-7-5-8-14-20)21-15-9-6-10-16-21/h3-4,11-12,18,20-21,23-24,32H,1,5-10,13-17H2,2H3/b12-4-,19-11+
InChIKeyCCMPCPIKYHVAEY-JNZYCPCZSA-N
XLogP6.97
TPSA50.16 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500490.61
LogP ≤ 56.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze N,N-dicyclohexyl-5-[(3E,5Z)-hepta-1,3,5-trien-4-yl]-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-3-carboxamide with MolForge

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Related Compounds

US10118930, Example 103
CID 137018571
US10118930, Example 362
CID 137018668
N-cyclohexyl-5-cyclopropylidene-7-(difluoromethyl)-4H-pyrazolo[1,5-a]pyrimidine-3-carboxamide
CID 135889293
N,N-dicyclohexyl-5-cyclopropylidene-7-(difluoromethyl)-4H-pyrazolo[1,5-a]pyrimidine-3-carboxamide
CID 136153011
5-cyclopropylidene-7-(difluoromethyl)-N-(1-methylpiperidin-4-yl)-4H-pyrazolo[1,5-a]pyrimidine-3-carboxamide
CID 136153022
[7-(difluoromethyl)-5-methylidene-4H-pyrazolo[1,5-a]pyrimidin-3-yl]-piperidin-1-ylmethanone
CID 136153039
N-cyclopentyl-5-cyclopropylidene-7-(difluoromethyl)-4H-pyrazolo[1,5-a]pyrimidine-3-carboxamide
CID 136153053
[5-cyclopropylidene-7-(difluoromethyl)-4H-pyrazolo[1,5-a]pyrimidin-3-yl]-(2-methylpiperidin-1-yl)methanone
CID 136153057
5-[(2R)-2-[(3Z,5E)-3,6-difluorohepta-1,3,5-trien-4-yl]pyrrolidin-1-yl]-N-(1-sulfamoylpiperidin-4-yl)-6,7-dihydropyrazolo[1,5-a]pyrimidine-3-carboxamide
CID 134386173
N-(cyclohexylmethyl)-5-ethyl-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-3-carboxamide
CID 136428034
6-[[2-(3-fluoro-1,2-dihydropyridin-6-yl)cyclohexa-1,5-dien-1-yl]methyl]-1-(oxan-4-yl)-6,7-dihydro-5H-pyrazolo[5,4-d]pyrimidin-4-one
CID 136431998
6-[(2-cyclopropylcyclohexa-1,5-dien-1-yl)methyl]-1-(4,4-difluorocyclohexyl)-5H-pyrazolo[5,4-d]pyrimidin-4-one
CID 136443027

Frequently Asked Questions

What is the IUPAC name of N,N-dicyclohexyl-5-[(3E,5Z)-hepta-1,3,5-trien-4-yl]-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-3-carboxamide?
The IUPAC name of N,N-dicyclohexyl-5-[(3E,5Z)-hepta-1,3,5-trien-4-yl]-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-3-carboxamide (CID 142866470) is N,N-dicyclohexyl-5-[(3E,5Z)-hepta-1,3,5-trien-4-yl]-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-3-carboxamide.
What is the SMILES notation for N,N-dicyclohexyl-5-[(3E,5Z)-hepta-1,3,5-trien-4-yl]-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-3-carboxamide?
The canonical SMILES for N,N-dicyclohexyl-5-[(3E,5Z)-hepta-1,3,5-trien-4-yl]-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-3-carboxamide is C=C/C=C(\C=C/C)C1CC(C(F)(F)F)n2ncc(C(=O)N(C3CCCCC3)C3CCCCC3)c2N1.
What is the InChIKey of N,N-dicyclohexyl-5-[(3E,5Z)-hepta-1,3,5-trien-4-yl]-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-3-carboxamide?
The InChIKey is CCMPCPIKYHVAEY-JNZYCPCZSA-N. The full InChI is InChI=1S/C27H37F3N4O/c1-3-11-19(12-4-2)23-17-24(27(28,29)30)34-25(32-23)22(18-31-34)26(35)33(20-13-7-5-8-14-20)21-15-9-6-10-16-21/h3-4,11-12,18,20-21,23-24,32H,1,5-10,13-17H2,2H3/b12-4-,19-11+.
What are the key properties of N,N-dicyclohexyl-5-[(3E,5Z)-hepta-1,3,5-trien-4-yl]-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-3-carboxamide?
N,N-dicyclohexyl-5-[(3E,5Z)-hepta-1,3,5-trien-4-yl]-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-3-carboxamide has a molecular weight of 490.61 g/mol, XLogP of 6.97, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N,N-dicyclohexyl-5-[(3E,5Z)-hepta-1,3,5-trien-4-yl]-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-3-carboxamide is sourced from PubChem (CID 142866470), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).