1-[(3R,4S)-4-methyloxan-3-yl]-3-[4-(trifluoromethoxy)anilino]pyrazole-4-carboxamide

C17H19F3N4O3 — CID 129199327

IUPAC1-[(3R,4S)-4-methyloxan-3-yl]-3-[4-(trifluoromethoxy)anilino]pyrazole-4-carboxamide
SMILESC[C@H]1CCOC[C@@H]1n1cc(C(N)=O)c(Nc2ccc(OC(F)(F)F)cc2)n1
InChIInChI=1S/C17H19F3N4O3/c1-10-6-7-26-9-14(10)24-8-13(15(21)25)16(23-24)22-11-2-4-12(5-3-11)27-17(18,19)20/h2-5,8,10,14H,6-7,9H2,1H3,(H2,21,25)(H,22,23)/t10-,14-/m0/s1
InChIKeyJUPDJTHLDYCSTP-HZMBPMFUSA-N
MW384.36 g/mol
LogP3.22
Rot. Bonds5

About 1-[(3R,4S)-4-methyloxan-3-yl]-3-[4-(trifluoromethoxy)anilino]pyrazole-4-carboxamide

1-[(3R,4S)-4-methyloxan-3-yl]-3-[4-(trifluoromethoxy)anilino]pyrazole-4-carboxamide (PubChem CID 129199327) has the molecular formula C17H19F3N4O3 and a molecular weight of 384.36 g/mol. Its IUPAC name is 1-[(3R,4S)-4-methyloxan-3-yl]-3-[4-(trifluoromethoxy)anilino]pyrazole-4-carboxamide.

Molecular Properties

Compound Name1-[(3R,4S)-4-methyloxan-3-yl]-3-[4-(trifluoromethoxy)anilino]pyrazole-4-carboxamide
PubChem CID129199327
Molecular FormulaC17H19F3N4O3
Molecular Weight384.36 g/mol
Exact Mass384.14
IUPAC Name1-[(3R,4S)-4-methyloxan-3-yl]-3-[4-(trifluoromethoxy)anilino]pyrazole-4-carboxamide
SMILESC[C@H]1CCOC[C@@H]1n1cc(C(N)=O)c(Nc2ccc(OC(F)(F)F)cc2)n1
InChIInChI=1S/C17H19F3N4O3/c1-10-6-7-26-9-14(10)24-8-13(15(21)25)16(23-24)22-11-2-4-12(5-3-11)27-17(18,19)20/h2-5,8,10,14H,6-7,9H2,1H3,(H2,21,25)(H,22,23)/t10-,14-/m0/s1
InChIKeyJUPDJTHLDYCSTP-HZMBPMFUSA-N
XLogP3.22
TPSA91.40 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500384.36
LogP ≤ 53.22
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

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CID 135138184
3-[(4-chloro-3-methoxyphenyl)amino]-1-[(3R,4S)-4-cyanooxan-3-yl]-1H-pyrazole-4-carboxamide
CID 131839645
N~2~-(1-Cyclopentyl-4-Oxo-4,7-Dihydro-1h-Pyrazolo[3,4-D]pyrimidin-6-Yl)-N-(4-Methoxyphenyl)-D-Alaninamide
CID 135566935
3-(4-cyano-3-methoxyanilino)-1-[(3R,4S)-4-cyanooxan-3-yl]pyrazole-4-carboxamide
CID 135125189
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1-[(3R,4S)-4-cyanooxan-3-yl]-3-[4-(difluoromethoxy)anilino]pyrazole-4-carboxamide
CID 137660124
[5-Amino-1-[4-(trifluoromethoxy)phenyl]pyrazol-4-yl]-piperidin-4-ylmethanone
CID 92570374
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CID 136087044
N-(4-methoxyphenyl)-2-[(4-oxo-1-propan-2-yl-5H-pyrazolo[5,4-d]pyrimidin-6-yl)amino]acetamide
CID 136087047
1-[(3R,4S)-4-cyanooxan-3-yl]-3-[4-(trifluoromethoxy)anilino]pyrazole-4-carboxamide
CID 89470735
1-[(1S,2S,4S)-4-(azetidin-1-yl)-2-cyanocyclohexyl]-3-[4-(trifluoromethoxy)anilino]pyrazole-4-carboxamide
CID 89470788
1-[(1S,2S,4S)-2-cyano-4-hydroxycyclohexyl]-3-[4-(trifluoromethoxy)anilino]pyrazole-4-carboxamide
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Frequently Asked Questions

What is the IUPAC name of 1-[(3R,4S)-4-methyloxan-3-yl]-3-[4-(trifluoromethoxy)anilino]pyrazole-4-carboxamide?
The IUPAC name of 1-[(3R,4S)-4-methyloxan-3-yl]-3-[4-(trifluoromethoxy)anilino]pyrazole-4-carboxamide (CID 129199327) is 1-[(3R,4S)-4-methyloxan-3-yl]-3-[4-(trifluoromethoxy)anilino]pyrazole-4-carboxamide.
What is the SMILES notation for 1-[(3R,4S)-4-methyloxan-3-yl]-3-[4-(trifluoromethoxy)anilino]pyrazole-4-carboxamide?
The canonical SMILES for 1-[(3R,4S)-4-methyloxan-3-yl]-3-[4-(trifluoromethoxy)anilino]pyrazole-4-carboxamide is C[C@H]1CCOC[C@@H]1n1cc(C(N)=O)c(Nc2ccc(OC(F)(F)F)cc2)n1.
What is the InChIKey of 1-[(3R,4S)-4-methyloxan-3-yl]-3-[4-(trifluoromethoxy)anilino]pyrazole-4-carboxamide?
The InChIKey is JUPDJTHLDYCSTP-HZMBPMFUSA-N. The full InChI is InChI=1S/C17H19F3N4O3/c1-10-6-7-26-9-14(10)24-8-13(15(21)25)16(23-24)22-11-2-4-12(5-3-11)27-17(18,19)20/h2-5,8,10,14H,6-7,9H2,1H3,(H2,21,25)(H,22,23)/t10-,14-/m0/s1.
What are the key properties of 1-[(3R,4S)-4-methyloxan-3-yl]-3-[4-(trifluoromethoxy)anilino]pyrazole-4-carboxamide?
1-[(3R,4S)-4-methyloxan-3-yl]-3-[4-(trifluoromethoxy)anilino]pyrazole-4-carboxamide has a molecular weight of 384.36 g/mol, XLogP of 3.22, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3R,4S)-4-methyloxan-3-yl]-3-[4-(trifluoromethoxy)anilino]pyrazole-4-carboxamide is sourced from PubChem (CID 129199327), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).