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

C18H21F3N4O3 — CID 129199447

IUPAC1-[(3R,4S)-4-methyloxan-3-yl]-3-[4-[(1S)-2,2,2-trifluoro-1-hydroxyethyl]anilino]pyrazole-4-carboxamide
SMILESC[C@H]1CCOC[C@@H]1n1cc(C(N)=O)c(Nc2ccc([C@H](O)C(F)(F)F)cc2)n1
InChIInChI=1S/C18H21F3N4O3/c1-10-6-7-28-9-14(10)25-8-13(16(22)27)17(24-25)23-12-4-2-11(3-5-12)15(26)18(19,20)21/h2-5,8,10,14-15,26H,6-7,9H2,1H3,(H2,22,27)(H,23,24)/t10-,14-,15-/m0/s1
InChIKeyNOIWSVGXBDIGFX-LKTVYLICSA-N
MW398.39 g/mol
LogP2.92
Rot. Bonds5

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

1-[(3R,4S)-4-methyloxan-3-yl]-3-[4-[(1S)-2,2,2-trifluoro-1-hydroxyethyl]anilino]pyrazole-4-carboxamide (PubChem CID 129199447) has the molecular formula C18H21F3N4O3 and a molecular weight of 398.39 g/mol. Its IUPAC name is 1-[(3R,4S)-4-methyloxan-3-yl]-3-[4-[(1S)-2,2,2-trifluoro-1-hydroxyethyl]anilino]pyrazole-4-carboxamide.

Molecular Properties

Compound Name1-[(3R,4S)-4-methyloxan-3-yl]-3-[4-[(1S)-2,2,2-trifluoro-1-hydroxyethyl]anilino]pyrazole-4-carboxamide
PubChem CID129199447
Molecular FormulaC18H21F3N4O3
Molecular Weight398.39 g/mol
Exact Mass398.16
IUPAC Name1-[(3R,4S)-4-methyloxan-3-yl]-3-[4-[(1S)-2,2,2-trifluoro-1-hydroxyethyl]anilino]pyrazole-4-carboxamide
SMILESC[C@H]1CCOC[C@@H]1n1cc(C(N)=O)c(Nc2ccc([C@H](O)C(F)(F)F)cc2)n1
InChIInChI=1S/C18H21F3N4O3/c1-10-6-7-28-9-14(10)25-8-13(16(22)27)17(24-25)23-12-4-2-11(3-5-12)15(26)18(19,20)21/h2-5,8,10,14-15,26H,6-7,9H2,1H3,(H2,22,27)(H,23,24)/t10-,14-,15-/m0/s1
InChIKeyNOIWSVGXBDIGFX-LKTVYLICSA-N
XLogP2.92
TPSA102.40 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.39
LogP ≤ 52.92
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 1-[(3R,4S)-4-methyloxan-3-yl]-3-[4-[(1S)-2,2,2-trifluoro-1-hydroxyethyl]anilino]pyrazole-4-carboxamide?
The IUPAC name of 1-[(3R,4S)-4-methyloxan-3-yl]-3-[4-[(1S)-2,2,2-trifluoro-1-hydroxyethyl]anilino]pyrazole-4-carboxamide (CID 129199447) is 1-[(3R,4S)-4-methyloxan-3-yl]-3-[4-[(1S)-2,2,2-trifluoro-1-hydroxyethyl]anilino]pyrazole-4-carboxamide.
What is the SMILES notation for 1-[(3R,4S)-4-methyloxan-3-yl]-3-[4-[(1S)-2,2,2-trifluoro-1-hydroxyethyl]anilino]pyrazole-4-carboxamide?
The canonical SMILES for 1-[(3R,4S)-4-methyloxan-3-yl]-3-[4-[(1S)-2,2,2-trifluoro-1-hydroxyethyl]anilino]pyrazole-4-carboxamide is 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-methyloxan-3-yl]-3-[4-[(1S)-2,2,2-trifluoro-1-hydroxyethyl]anilino]pyrazole-4-carboxamide?
The InChIKey is NOIWSVGXBDIGFX-LKTVYLICSA-N. The full InChI is InChI=1S/C18H21F3N4O3/c1-10-6-7-28-9-14(10)25-8-13(16(22)27)17(24-25)23-12-4-2-11(3-5-12)15(26)18(19,20)21/h2-5,8,10,14-15,26H,6-7,9H2,1H3,(H2,22,27)(H,23,24)/t10-,14-,15-/m0/s1.
What are the key properties of 1-[(3R,4S)-4-methyloxan-3-yl]-3-[4-[(1S)-2,2,2-trifluoro-1-hydroxyethyl]anilino]pyrazole-4-carboxamide?
1-[(3R,4S)-4-methyloxan-3-yl]-3-[4-[(1S)-2,2,2-trifluoro-1-hydroxyethyl]anilino]pyrazole-4-carboxamide has a molecular weight of 398.39 g/mol, XLogP of 2.92, 5 rotatable bonds, 3 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-[(1S)-2,2,2-trifluoro-1-hydroxyethyl]anilino]pyrazole-4-carboxamide is sourced from PubChem (CID 129199447), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).