[(3R,3aS)-3-hydroxy-3-(trifluoromethyl)-4,5,6,7-tetrahydro-3aH-indazol-2-yl]-[4-(ethylamino)-1-methylpyrazol-3-yl]methanone

C15H20F3N5O2 — CID 73346559

IUPAC[(3R,3aS)-3-hydroxy-3-(trifluoromethyl)-4,5,6,7-tetrahydro-3aH-indazol-2-yl]-[4-(ethylamino)-1-methylpyrazol-3-yl]methanone
SMILESCCNc1cn(C)nc1C(=O)N1N=C2CCCC[C@@H]2[C@@]1(O)C(F)(F)F
InChIInChI=1S/C15H20F3N5O2/c1-3-19-11-8-22(2)21-12(11)13(24)23-14(25,15(16,17)18)9-6-4-5-7-10(9)20-23/h8-9,19,25H,3-7H2,1-2H3/t9-,14+/m0/s1
InChIKeyNCBBLHRPBMQLHR-LKFCYVNXSA-N
MW359.35 g/mol
LogP2.10
Rot. Bonds3

About [(3R,3aS)-3-hydroxy-3-(trifluoromethyl)-4,5,6,7-tetrahydro-3aH-indazol-2-yl]-[4-(ethylamino)-1-methylpyrazol-3-yl]methanone

[(3R,3aS)-3-hydroxy-3-(trifluoromethyl)-4,5,6,7-tetrahydro-3aH-indazol-2-yl]-[4-(ethylamino)-1-methylpyrazol-3-yl]methanone (PubChem CID 73346559) has the molecular formula C15H20F3N5O2 and a molecular weight of 359.35 g/mol. Its IUPAC name is [(3R,3aS)-3-hydroxy-3-(trifluoromethyl)-4,5,6,7-tetrahydro-3aH-indazol-2-yl]-[4-(ethylamino)-1-methylpyrazol-3-yl]methanone.

Molecular Properties

Compound Name[(3R,3aS)-3-hydroxy-3-(trifluoromethyl)-4,5,6,7-tetrahydro-3aH-indazol-2-yl]-[4-(ethylamino)-1-methylpyrazol-3-yl]methanone
PubChem CID73346559
Molecular FormulaC15H20F3N5O2
Molecular Weight359.35 g/mol
Exact Mass359.16
IUPAC Name[(3R,3aS)-3-hydroxy-3-(trifluoromethyl)-4,5,6,7-tetrahydro-3aH-indazol-2-yl]-[4-(ethylamino)-1-methylpyrazol-3-yl]methanone
SMILESCCNc1cn(C)nc1C(=O)N1N=C2CCCC[C@@H]2[C@@]1(O)C(F)(F)F
InChIInChI=1S/C15H20F3N5O2/c1-3-19-11-8-22(2)21-12(11)13(24)23-14(25,15(16,17)18)9-6-4-5-7-10(9)20-23/h8-9,19,25H,3-7H2,1-2H3/t9-,14+/m0/s1
InChIKeyNCBBLHRPBMQLHR-LKFCYVNXSA-N
XLogP2.10
TPSA82.75 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500359.35
LogP ≤ 52.10
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

[(3R,3aS)-3-hydroxy-3-(trifluoromethyl)-4,5,6,7-tetrahydro-3aH-indazol-2-yl]-(4-bromo-1-methylpyrazol-3-yl)methanone
CID 1222820
[(3R,3aS)-3-hydroxy-3-(trifluoromethyl)-4,5,6,7-tetrahydro-3aH-indazol-2-yl]-(4-amino-1-methylpyrazol-3-yl)methanone
CID 73355633
2-[(4-bromo-1-methyl-1H-pyrazol-3-yl)carbonyl]-3-(trifluoromethyl)-3,3a,4,5,6,7-hexahydro-2H-indazol-3-ol
CID 4249223
4-Cyclohexaneamido-N,1-dimethyl-1H-pyrazole-3-carboxamide
CID 19410657
[(3S,3aS)-3-hydroxy-3-(trifluoromethyl)-4,5,6,7-tetrahydro-3aH-indazol-2-yl]-(4-bromo-1-methylpyrazol-3-yl)methanone
CID 1222818
[(3S,3aR)-3-hydroxy-3-(trifluoromethyl)-4,5,6,7-tetrahydro-3aH-indazol-2-yl]-(4-bromo-1-methylpyrazol-3-yl)methanone
CID 1222819
[(3R,3aR)-3-hydroxy-3-(trifluoromethyl)-4,5,6,7-tetrahydro-3aH-indazol-2-yl]-(4-bromo-1-methylpyrazol-3-yl)methanone
CID 1222821
4-Amino-1-[(3,3-difluorocyclopentyl)methyl]pyrazole-3-carboxamide
CID 114224039
1-Ethyl-4-[[2-[4-(trifluoromethyl)cyclohexyl]acetyl]amino]pyrazole-3-carboxamide
CID 132386529
4-[(3,3-Difluorocyclohexanecarbonyl)amino]-1-ethylpyrazole-3-carboxamide
CID 146130721
2-[(3-carbamoyl-1-ethyl-1H-pyrazol-4-yl)carbamoyl]cyclohexanecarboxylic acid
CID 44820965
4-(Cyclohexanecarbonylamino)-1-methylpyrazole-3-carboxamide
CID 139539267

Frequently Asked Questions

What is the IUPAC name of [(3R,3aS)-3-hydroxy-3-(trifluoromethyl)-4,5,6,7-tetrahydro-3aH-indazol-2-yl]-[4-(ethylamino)-1-methylpyrazol-3-yl]methanone?
The IUPAC name of [(3R,3aS)-3-hydroxy-3-(trifluoromethyl)-4,5,6,7-tetrahydro-3aH-indazol-2-yl]-[4-(ethylamino)-1-methylpyrazol-3-yl]methanone (CID 73346559) is [(3R,3aS)-3-hydroxy-3-(trifluoromethyl)-4,5,6,7-tetrahydro-3aH-indazol-2-yl]-[4-(ethylamino)-1-methylpyrazol-3-yl]methanone.
What is the SMILES notation for [(3R,3aS)-3-hydroxy-3-(trifluoromethyl)-4,5,6,7-tetrahydro-3aH-indazol-2-yl]-[4-(ethylamino)-1-methylpyrazol-3-yl]methanone?
The canonical SMILES for [(3R,3aS)-3-hydroxy-3-(trifluoromethyl)-4,5,6,7-tetrahydro-3aH-indazol-2-yl]-[4-(ethylamino)-1-methylpyrazol-3-yl]methanone is CCNc1cn(C)nc1C(=O)N1N=C2CCCC[C@@H]2[C@@]1(O)C(F)(F)F.
What is the InChIKey of [(3R,3aS)-3-hydroxy-3-(trifluoromethyl)-4,5,6,7-tetrahydro-3aH-indazol-2-yl]-[4-(ethylamino)-1-methylpyrazol-3-yl]methanone?
The InChIKey is NCBBLHRPBMQLHR-LKFCYVNXSA-N. The full InChI is InChI=1S/C15H20F3N5O2/c1-3-19-11-8-22(2)21-12(11)13(24)23-14(25,15(16,17)18)9-6-4-5-7-10(9)20-23/h8-9,19,25H,3-7H2,1-2H3/t9-,14+/m0/s1.
What are the key properties of [(3R,3aS)-3-hydroxy-3-(trifluoromethyl)-4,5,6,7-tetrahydro-3aH-indazol-2-yl]-[4-(ethylamino)-1-methylpyrazol-3-yl]methanone?
[(3R,3aS)-3-hydroxy-3-(trifluoromethyl)-4,5,6,7-tetrahydro-3aH-indazol-2-yl]-[4-(ethylamino)-1-methylpyrazol-3-yl]methanone has a molecular weight of 359.35 g/mol, XLogP of 2.10, 3 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(3R,3aS)-3-hydroxy-3-(trifluoromethyl)-4,5,6,7-tetrahydro-3aH-indazol-2-yl]-[4-(ethylamino)-1-methylpyrazol-3-yl]methanone is sourced from PubChem (CID 73346559), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).