1-[(3R,4S)-4-cyanooxan-3-yl]-3-[4-[(1R)-2,2,2-trifluoro-1-hydroxyethyl]anilino]pyrazole-4-carboxamide

C18H18F3N5O3 — CID 89470729

IUPAC1-[(3R,4S)-4-cyanooxan-3-yl]-3-[4-[(1R)-2,2,2-trifluoro-1-hydroxyethyl]anilino]pyrazole-4-carboxamide
SMILESN#C[C@H]1CCOC[C@@H]1n1cc(C(N)=O)c(Nc2ccc([C@@H](O)C(F)(F)F)cc2)n1
InChIInChI=1S/C18H18F3N5O3/c19-18(20,21)15(27)10-1-3-12(4-2-10)24-17-13(16(23)28)8-26(25-17)14-9-29-6-5-11(14)7-22/h1-4,8,11,14-15,27H,5-6,9H2,(H2,23,28)(H,24,25)/t11-,14+,15-/m1/s1
InChIKeyQPBWRFLJCZNADY-BYCMXARLSA-N
MW409.37 g/mol
LogP2.42
Rot. Bonds5

About 1-[(3R,4S)-4-cyanooxan-3-yl]-3-[4-[(1R)-2,2,2-trifluoro-1-hydroxyethyl]anilino]pyrazole-4-carboxamide

1-[(3R,4S)-4-cyanooxan-3-yl]-3-[4-[(1R)-2,2,2-trifluoro-1-hydroxyethyl]anilino]pyrazole-4-carboxamide (PubChem CID 89470729) has the molecular formula C18H18F3N5O3 and a molecular weight of 409.37 g/mol. Its IUPAC name is 1-[(3R,4S)-4-cyanooxan-3-yl]-3-[4-[(1R)-2,2,2-trifluoro-1-hydroxyethyl]anilino]pyrazole-4-carboxamide.

Molecular Properties

Compound Name1-[(3R,4S)-4-cyanooxan-3-yl]-3-[4-[(1R)-2,2,2-trifluoro-1-hydroxyethyl]anilino]pyrazole-4-carboxamide
PubChem CID89470729
Molecular FormulaC18H18F3N5O3
Molecular Weight409.37 g/mol
Exact Mass409.14
IUPAC Name1-[(3R,4S)-4-cyanooxan-3-yl]-3-[4-[(1R)-2,2,2-trifluoro-1-hydroxyethyl]anilino]pyrazole-4-carboxamide
SMILESN#C[C@H]1CCOC[C@@H]1n1cc(C(N)=O)c(Nc2ccc([C@@H](O)C(F)(F)F)cc2)n1
InChIInChI=1S/C18H18F3N5O3/c19-18(20,21)15(27)10-1-3-12(4-2-10)24-17-13(16(23)28)8-26(25-17)14-9-29-6-5-11(14)7-22/h1-4,8,11,14-15,27H,5-6,9H2,(H2,23,28)(H,24,25)/t11-,14+,15-/m1/s1
InChIKeyQPBWRFLJCZNADY-BYCMXARLSA-N
XLogP2.42
TPSA126.19 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500409.37
LogP ≤ 52.42
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Related Compounds

3-(4-cyanoanilino)-1-[(3R,4S)-4-cyanooxan-3-yl]pyrazole-4-carboxamide
CID 89470642
1-[(3R,4S)-4-cyanooxan-3-yl]-3-[4-[(1S)-2,2,2-trifluoro-1-hydroxyethyl]anilino]pyrazole-4-carboxamide
CID 89470730
3-anilino-1-[(3R,4S)-4-cyanooxan-3-yl]pyrazole-4-carboxamide
CID 89471136
1-[(1S,2S,4S)-4-(azetidin-1-yl)-2-cyanocyclohexyl]-3-[4-[(1S)-2,2,2-trifluoro-1-hydroxyethyl]anilino]pyrazole-4-carboxamide
CID 89471497
1-[(3R,4S)-4-cyanooxan-3-yl]-3-(3,4-dicyanoanilino)pyrazole-4-carboxamide
CID 137634461
1-[(3R,4S)-4-cyanooxan-3-yl]-3-[4-(1-methylpyrazol-4-yl)anilino]pyrazole-4-carboxamide
CID 137651256
1-[(3R,4S)-4-cyanooxan-3-yl]-3-(4-cyclopropylanilino)pyrazole-4-carboxamide
CID 137651481
1-[(3R,4S)-4-cyanooxan-3-yl]-3-(4-fluoroanilino)pyrazole-4-carboxamide
CID 137658028
1-[(3R,4S)-4-cyanooxan-3-yl]-3-[4-(difluoromethoxy)anilino]pyrazole-4-carboxamide
CID 137660124
1-(4-cyanooxan-3-yl)-3-[(7-fluoro-1-hydroxy-3H-2,1-benzoxaborol-5-yl)amino]pyrazole-4-carboxamide
CID 164542653
1-[(3R,4S)-4-cyanooxan-3-yl]-3-[4-[(2R)-1,1-difluoro-2-hydroxypropan-2-yl]anilino]pyrazole-4-carboxamide
CID 71506860
Tert-butyl 4-[4-carbamoyl-3-[4-(1-hydroxyethyl)anilino]pyrazol-1-yl]-4-(cyanomethyl)piperidine-1-carboxylate
CID 71536508

Frequently Asked Questions

What is the IUPAC name of 1-[(3R,4S)-4-cyanooxan-3-yl]-3-[4-[(1R)-2,2,2-trifluoro-1-hydroxyethyl]anilino]pyrazole-4-carboxamide?
The IUPAC name of 1-[(3R,4S)-4-cyanooxan-3-yl]-3-[4-[(1R)-2,2,2-trifluoro-1-hydroxyethyl]anilino]pyrazole-4-carboxamide (CID 89470729) is 1-[(3R,4S)-4-cyanooxan-3-yl]-3-[4-[(1R)-2,2,2-trifluoro-1-hydroxyethyl]anilino]pyrazole-4-carboxamide.
What is the SMILES notation for 1-[(3R,4S)-4-cyanooxan-3-yl]-3-[4-[(1R)-2,2,2-trifluoro-1-hydroxyethyl]anilino]pyrazole-4-carboxamide?
The canonical SMILES for 1-[(3R,4S)-4-cyanooxan-3-yl]-3-[4-[(1R)-2,2,2-trifluoro-1-hydroxyethyl]anilino]pyrazole-4-carboxamide is N#C[C@H]1CCOC[C@@H]1n1cc(C(N)=O)c(Nc2ccc([C@@H](O)C(F)(F)F)cc2)n1.
What is the InChIKey of 1-[(3R,4S)-4-cyanooxan-3-yl]-3-[4-[(1R)-2,2,2-trifluoro-1-hydroxyethyl]anilino]pyrazole-4-carboxamide?
The InChIKey is QPBWRFLJCZNADY-BYCMXARLSA-N. The full InChI is InChI=1S/C18H18F3N5O3/c19-18(20,21)15(27)10-1-3-12(4-2-10)24-17-13(16(23)28)8-26(25-17)14-9-29-6-5-11(14)7-22/h1-4,8,11,14-15,27H,5-6,9H2,(H2,23,28)(H,24,25)/t11-,14+,15-/m1/s1.
What are the key properties of 1-[(3R,4S)-4-cyanooxan-3-yl]-3-[4-[(1R)-2,2,2-trifluoro-1-hydroxyethyl]anilino]pyrazole-4-carboxamide?
1-[(3R,4S)-4-cyanooxan-3-yl]-3-[4-[(1R)-2,2,2-trifluoro-1-hydroxyethyl]anilino]pyrazole-4-carboxamide has a molecular weight of 409.37 g/mol, XLogP of 2.42, 5 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3R,4S)-4-cyanooxan-3-yl]-3-[4-[(1R)-2,2,2-trifluoro-1-hydroxyethyl]anilino]pyrazole-4-carboxamide is sourced from PubChem (CID 89470729), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).