N-[(1S,2R)-2-hydroxycyclohexyl]-5-methyl-7-oxo-3-phenyl-2-(trifluoromethyl)-2,3,3a,4-tetrahydro-1H-pyrazolo[1,5-a]pyrimidine-6-carboxamide

C21H25F3N4O3 — CID 155883897

IUPACN-[(1S,2R)-2-hydroxycyclohexyl]-5-methyl-7-oxo-3-phenyl-2-(trifluoromethyl)-2,3,3a,4-tetrahydro-1H-pyrazolo[1,5-a]pyrimidine-6-carboxamide
SMILESCC1=C(C(=O)N[C@H]2CCCC[C@H]2O)C(=O)N2NC(C(F)(F)F)C(c3ccccc3)C2N1
InChIInChI=1S/C21H25F3N4O3/c1-11-15(19(30)26-13-9-5-6-10-14(13)29)20(31)28-18(25-11)16(12-7-3-2-4-8-12)17(27-28)21(22,23)24/h2-4,7-8,13-14,16-18,25,27,29H,5-6,9-10H2,1H3,(H,26,30)/t13-,14+,16?,17?,18?/m0/s1
InChIKeyFTVYGIDCONKTJI-IHOMZMBTSA-N
MW438.45 g/mol
LogP1.67
Rot. Bonds3

About N-[(1S,2R)-2-hydroxycyclohexyl]-5-methyl-7-oxo-3-phenyl-2-(trifluoromethyl)-2,3,3a,4-tetrahydro-1H-pyrazolo[1,5-a]pyrimidine-6-carboxamide

N-[(1S,2R)-2-hydroxycyclohexyl]-5-methyl-7-oxo-3-phenyl-2-(trifluoromethyl)-2,3,3a,4-tetrahydro-1H-pyrazolo[1,5-a]pyrimidine-6-carboxamide (PubChem CID 155883897) has the molecular formula C21H25F3N4O3 and a molecular weight of 438.45 g/mol. Its IUPAC name is N-[(1S,2R)-2-hydroxycyclohexyl]-5-methyl-7-oxo-3-phenyl-2-(trifluoromethyl)-2,3,3a,4-tetrahydro-1H-pyrazolo[1,5-a]pyrimidine-6-carboxamide.

Molecular Properties

Compound NameN-[(1S,2R)-2-hydroxycyclohexyl]-5-methyl-7-oxo-3-phenyl-2-(trifluoromethyl)-2,3,3a,4-tetrahydro-1H-pyrazolo[1,5-a]pyrimidine-6-carboxamide
PubChem CID155883897
Molecular FormulaC21H25F3N4O3
Molecular Weight438.45 g/mol
Exact Mass438.19
IUPAC NameN-[(1S,2R)-2-hydroxycyclohexyl]-5-methyl-7-oxo-3-phenyl-2-(trifluoromethyl)-2,3,3a,4-tetrahydro-1H-pyrazolo[1,5-a]pyrimidine-6-carboxamide
SMILESCC1=C(C(=O)N[C@H]2CCCC[C@H]2O)C(=O)N2NC(C(F)(F)F)C(c3ccccc3)C2N1
InChIInChI=1S/C21H25F3N4O3/c1-11-15(19(30)26-13-9-5-6-10-14(13)29)20(31)28-18(25-11)16(12-7-3-2-4-8-12)17(27-28)21(22,23)24/h2-4,7-8,13-14,16-18,25,27,29H,5-6,9-10H2,1H3,(H,26,30)/t13-,14+,16?,17?,18?/m0/s1
InChIKeyFTVYGIDCONKTJI-IHOMZMBTSA-N
XLogP1.67
TPSA93.70 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500438.45
LogP ≤ 51.67
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_4', 'substructure': 'N/A'}

Analyze N-[(1S,2R)-2-hydroxycyclohexyl]-5-methyl-7-oxo-3-phenyl-2-(trifluoromethyl)-2,3,3a,4-tetrahydro-1H-pyrazolo[1,5-a]pyrimidine-6-carboxamide with MolForge

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Related Compounds

N-(4,5-dimethyl-1,3-oxazol-2-yl)-5-methyl-7-oxo-3-phenyl-2-(trifluoromethyl)-2,3,3a,4-tetrahydro-1H-pyrazolo[1,5-a]pyrimidine-6-carboxamide
CID 155883861
6-[5-(1-acetylpiperidin-2-yl)-1,3,4-oxadiazol-2-yl]-5-methyl-3-phenyl-2-(trifluoromethyl)-2,3,3a,4-tetrahydro-1H-pyrazolo[1,5-a]pyrimidin-7-one
CID 155884269
5-methyl-6-[5-[(3R)-oxan-3-yl]-1,3,4-oxadiazol-2-yl]-3-phenyl-2-(trifluoromethyl)-2,3,3a,4-tetrahydro-1H-pyrazolo[1,5-a]pyrimidin-7-one
CID 155884240
5-methyl-6-[5-(6-oxo-1H-pyridin-2-yl)-1,3,4-oxadiazol-2-yl]-3-phenyl-2-(trifluoromethyl)-2,3,3a,4-tetrahydro-1H-pyrazolo[1,5-a]pyrimidin-7-one
CID 155884298
N-[(1R,2R)-2-hydroxycyclopentyl]benzamide
CID 36691439
2-[[(1R,2R)-2-hydroxycyclohexyl]carbamoyl]benzoic acid
CID 94415091
2-[[(1S,2S)-2-hydroxycyclohexyl]carbamoyl]benzoic acid
CID 94415090
N-(2-hydroxycyclohexyl)-2-oxo-1H-pyridine-3-carboxamide
CID 62365088
N-[(1S,2S)-2-hydroxycyclohexyl]-2-(trifluoromethylsulfanyl)benzamide
CID 104957142
N-[(1S,2S)-2-hydroxycyclohexyl]-5-methylthiophene-2-carboxamide
CID 104957425
N-(2-hydroxycyclohexyl)-2-iodo-3-methylbenzamide
CID 113339330
2-amino-N-[(1S,2S)-2-hydroxycyclohexyl]-3-methylbenzamide
CID 107211262

Frequently Asked Questions

What is the IUPAC name of N-[(1S,2R)-2-hydroxycyclohexyl]-5-methyl-7-oxo-3-phenyl-2-(trifluoromethyl)-2,3,3a,4-tetrahydro-1H-pyrazolo[1,5-a]pyrimidine-6-carboxamide?
The IUPAC name of N-[(1S,2R)-2-hydroxycyclohexyl]-5-methyl-7-oxo-3-phenyl-2-(trifluoromethyl)-2,3,3a,4-tetrahydro-1H-pyrazolo[1,5-a]pyrimidine-6-carboxamide (CID 155883897) is N-[(1S,2R)-2-hydroxycyclohexyl]-5-methyl-7-oxo-3-phenyl-2-(trifluoromethyl)-2,3,3a,4-tetrahydro-1H-pyrazolo[1,5-a]pyrimidine-6-carboxamide.
What is the SMILES notation for N-[(1S,2R)-2-hydroxycyclohexyl]-5-methyl-7-oxo-3-phenyl-2-(trifluoromethyl)-2,3,3a,4-tetrahydro-1H-pyrazolo[1,5-a]pyrimidine-6-carboxamide?
The canonical SMILES for N-[(1S,2R)-2-hydroxycyclohexyl]-5-methyl-7-oxo-3-phenyl-2-(trifluoromethyl)-2,3,3a,4-tetrahydro-1H-pyrazolo[1,5-a]pyrimidine-6-carboxamide is CC1=C(C(=O)N[C@H]2CCCC[C@H]2O)C(=O)N2NC(C(F)(F)F)C(c3ccccc3)C2N1.
What is the InChIKey of N-[(1S,2R)-2-hydroxycyclohexyl]-5-methyl-7-oxo-3-phenyl-2-(trifluoromethyl)-2,3,3a,4-tetrahydro-1H-pyrazolo[1,5-a]pyrimidine-6-carboxamide?
The InChIKey is FTVYGIDCONKTJI-IHOMZMBTSA-N. The full InChI is InChI=1S/C21H25F3N4O3/c1-11-15(19(30)26-13-9-5-6-10-14(13)29)20(31)28-18(25-11)16(12-7-3-2-4-8-12)17(27-28)21(22,23)24/h2-4,7-8,13-14,16-18,25,27,29H,5-6,9-10H2,1H3,(H,26,30)/t13-,14+,16?,17?,18?/m0/s1.
What are the key properties of N-[(1S,2R)-2-hydroxycyclohexyl]-5-methyl-7-oxo-3-phenyl-2-(trifluoromethyl)-2,3,3a,4-tetrahydro-1H-pyrazolo[1,5-a]pyrimidine-6-carboxamide?
N-[(1S,2R)-2-hydroxycyclohexyl]-5-methyl-7-oxo-3-phenyl-2-(trifluoromethyl)-2,3,3a,4-tetrahydro-1H-pyrazolo[1,5-a]pyrimidine-6-carboxamide has a molecular weight of 438.45 g/mol, XLogP of 1.67, 3 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1S,2R)-2-hydroxycyclohexyl]-5-methyl-7-oxo-3-phenyl-2-(trifluoromethyl)-2,3,3a,4-tetrahydro-1H-pyrazolo[1,5-a]pyrimidine-6-carboxamide is sourced from PubChem (CID 155883897), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).