3-(4-fluorophenyl)-N-[(1R,2S,3R)-2-hydroxy-3-morpholin-4-ylcyclohexyl]-N-methyl-1H-pyrazole-5-carboxamide

C21H27FN4O3 — CID 110165005

IUPAC3-(4-fluorophenyl)-N-[(1R,2S,3R)-2-hydroxy-3-morpholin-4-ylcyclohexyl]-N-methyl-1H-pyrazole-5-carboxamide
SMILESCN(C(=O)c1cc(-c2ccc(F)cc2)n[nH]1)[C@@H]1CCC[C@@H](N2CCOCC2)[C@@H]1O
InChIInChI=1S/C21H27FN4O3/c1-25(18-3-2-4-19(20(18)27)26-9-11-29-12-10-26)21(28)17-13-16(23-24-17)14-5-7-15(22)8-6-14/h5-8,13,18-20,27H,2-4,9-12H2,1H3,(H,23,24)/t18-,19-,20-/m1/s1
InChIKeyQDGAOWXHHZXOLV-VAMGGRTRSA-N
MW402.47 g/mol
LogP1.90
Rot. Bonds4

About 3-(4-fluorophenyl)-N-[(1R,2S,3R)-2-hydroxy-3-morpholin-4-ylcyclohexyl]-N-methyl-1H-pyrazole-5-carboxamide

3-(4-fluorophenyl)-N-[(1R,2S,3R)-2-hydroxy-3-morpholin-4-ylcyclohexyl]-N-methyl-1H-pyrazole-5-carboxamide (PubChem CID 110165005) has the molecular formula C21H27FN4O3 and a molecular weight of 402.47 g/mol. Its IUPAC name is 3-(4-fluorophenyl)-N-[(1R,2S,3R)-2-hydroxy-3-morpholin-4-ylcyclohexyl]-N-methyl-1H-pyrazole-5-carboxamide.

Molecular Properties

Compound Name3-(4-fluorophenyl)-N-[(1R,2S,3R)-2-hydroxy-3-morpholin-4-ylcyclohexyl]-N-methyl-1H-pyrazole-5-carboxamide
PubChem CID110165005
Molecular FormulaC21H27FN4O3
Molecular Weight402.47 g/mol
Exact Mass402.21
IUPAC Name3-(4-fluorophenyl)-N-[(1R,2S,3R)-2-hydroxy-3-morpholin-4-ylcyclohexyl]-N-methyl-1H-pyrazole-5-carboxamide
SMILESCN(C(=O)c1cc(-c2ccc(F)cc2)n[nH]1)[C@@H]1CCC[C@@H](N2CCOCC2)[C@@H]1O
InChIInChI=1S/C21H27FN4O3/c1-25(18-3-2-4-19(20(18)27)26-9-11-29-12-10-26)21(28)17-13-16(23-24-17)14-5-7-15(22)8-6-14/h5-8,13,18-20,27H,2-4,9-12H2,1H3,(H,23,24)/t18-,19-,20-/m1/s1
InChIKeyQDGAOWXHHZXOLV-VAMGGRTRSA-N
XLogP1.90
TPSA81.69 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.47
LogP ≤ 51.90
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

5-(4-fluorophenyl)-N-[(1R,2S,3R)-2-hydroxy-3-morpholin-4-ylcyclohexyl]-N,1-dimethylpyrazole-3-carboxamide
CID 110164987
N-[(1R,2S,3R)-2-hydroxy-3-morpholin-4-ylcyclohexyl]-N-methyl-5-phenyl-1H-pyrrole-2-carboxamide
CID 110164982
N-[(1R,2S,3R)-3-(4-acetylpiperazin-1-yl)-2-hydroxycyclopentyl]-3-(4-ethoxyphenyl)-N-methyl-1H-pyrazole-5-carboxamide
CID 110164873
3-(4-fluorophenyl)-N-methyl-N-piperidin-4-yl-1H-pyrazole-5-carboxamide;hydrochloride
CID 119441233
3-[4-(4-fluorophenyl)-2,5-dioxoimidazolidin-4-yl]-N-[(1R,2S,3R)-2-hydroxy-3-morpholin-4-ylcyclohexyl]-N-methylpropanamide
CID 110163970
5-fluoro-N-[(1R,2S,3R)-2-hydroxy-3-pyrrolidin-1-ylcyclopentyl]-2-methoxy-N-methylbenzamide
CID 110127488
3-[(4R)-4-(4-fluorophenyl)-2,5-dioxoimidazolidin-4-yl]-N-[(1R,2S,3R)-2-hydroxy-3-morpholin-4-ylcyclopentyl]-N-methylpropanamide
CID 124963563
N-[(1R,2S,3R)-2-hydroxy-3-morpholin-4-ylcyclopentyl]-N,2-dimethylpyridine-3-carboxamide
CID 110127624
N-[(1R,2S,3R)-2-hydroxy-3-morpholin-4-ylcyclopentyl]-N-methyl-5-oxo-1-phenyl-4H-pyrazole-3-carboxamide
CID 110164811
N-[(1R,2S,3R)-2-hydroxy-3-morpholin-4-ylcyclopentyl]-N,5-dimethyl-1-phenylpyrazole-3-carboxamide
CID 110164801
[(4aS,8aS)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]-[3-(4-fluorophenyl)-1H-pyrazol-5-yl]methanone
CID 51939239
N-[(1R,2R,3R)-2,3-dihydroxycyclopentyl]-3-(2-fluorophenyl)-N-methyl-1H-pyrazole-5-carboxamide
CID 110164943

Frequently Asked Questions

What is the IUPAC name of 3-(4-fluorophenyl)-N-[(1R,2S,3R)-2-hydroxy-3-morpholin-4-ylcyclohexyl]-N-methyl-1H-pyrazole-5-carboxamide?
The IUPAC name of 3-(4-fluorophenyl)-N-[(1R,2S,3R)-2-hydroxy-3-morpholin-4-ylcyclohexyl]-N-methyl-1H-pyrazole-5-carboxamide (CID 110165005) is 3-(4-fluorophenyl)-N-[(1R,2S,3R)-2-hydroxy-3-morpholin-4-ylcyclohexyl]-N-methyl-1H-pyrazole-5-carboxamide.
What is the SMILES notation for 3-(4-fluorophenyl)-N-[(1R,2S,3R)-2-hydroxy-3-morpholin-4-ylcyclohexyl]-N-methyl-1H-pyrazole-5-carboxamide?
The canonical SMILES for 3-(4-fluorophenyl)-N-[(1R,2S,3R)-2-hydroxy-3-morpholin-4-ylcyclohexyl]-N-methyl-1H-pyrazole-5-carboxamide is CN(C(=O)c1cc(-c2ccc(F)cc2)n[nH]1)[C@@H]1CCC[C@@H](N2CCOCC2)[C@@H]1O.
What is the InChIKey of 3-(4-fluorophenyl)-N-[(1R,2S,3R)-2-hydroxy-3-morpholin-4-ylcyclohexyl]-N-methyl-1H-pyrazole-5-carboxamide?
The InChIKey is QDGAOWXHHZXOLV-VAMGGRTRSA-N. The full InChI is InChI=1S/C21H27FN4O3/c1-25(18-3-2-4-19(20(18)27)26-9-11-29-12-10-26)21(28)17-13-16(23-24-17)14-5-7-15(22)8-6-14/h5-8,13,18-20,27H,2-4,9-12H2,1H3,(H,23,24)/t18-,19-,20-/m1/s1.
What are the key properties of 3-(4-fluorophenyl)-N-[(1R,2S,3R)-2-hydroxy-3-morpholin-4-ylcyclohexyl]-N-methyl-1H-pyrazole-5-carboxamide?
3-(4-fluorophenyl)-N-[(1R,2S,3R)-2-hydroxy-3-morpholin-4-ylcyclohexyl]-N-methyl-1H-pyrazole-5-carboxamide has a molecular weight of 402.47 g/mol, XLogP of 1.90, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-fluorophenyl)-N-[(1R,2S,3R)-2-hydroxy-3-morpholin-4-ylcyclohexyl]-N-methyl-1H-pyrazole-5-carboxamide is sourced from PubChem (CID 110165005), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).