1-[(1S,2S,4S)-2-cyano-4-hydroxycyclohexyl]-3-[4-[(1S)-2,2,2-trifluoro-1-hydroxyethyl]anilino]pyrazole-4-carboxamide

C19H20F3N5O3 — CID 89470961

IUPAC1-[(1S,2S,4S)-2-cyano-4-hydroxycyclohexyl]-3-[4-[(1S)-2,2,2-trifluoro-1-hydroxyethyl]anilino]pyrazole-4-carboxamide
SMILESN#C[C@H]1C[C@@H](O)CC[C@@H]1n1cc(C(N)=O)c(Nc2ccc([C@H](O)C(F)(F)F)cc2)n1
InChIInChI=1S/C19H20F3N5O3/c20-19(21,22)16(29)10-1-3-12(4-2-10)25-18-14(17(24)30)9-27(26-18)15-6-5-13(28)7-11(15)8-23/h1-4,9,11,13,15-16,28-29H,5-7H2,(H2,24,30)(H,25,26)/t11-,13+,15+,16+/m1/s1
InChIKeyMGZYHSHJRZYCFL-XTBFLFJDSA-N
MW423.40 g/mol
LogP2.55
Rot. Bonds5

About 1-[(1S,2S,4S)-2-cyano-4-hydroxycyclohexyl]-3-[4-[(1S)-2,2,2-trifluoro-1-hydroxyethyl]anilino]pyrazole-4-carboxamide

1-[(1S,2S,4S)-2-cyano-4-hydroxycyclohexyl]-3-[4-[(1S)-2,2,2-trifluoro-1-hydroxyethyl]anilino]pyrazole-4-carboxamide (PubChem CID 89470961) has the molecular formula C19H20F3N5O3 and a molecular weight of 423.40 g/mol. Its IUPAC name is 1-[(1S,2S,4S)-2-cyano-4-hydroxycyclohexyl]-3-[4-[(1S)-2,2,2-trifluoro-1-hydroxyethyl]anilino]pyrazole-4-carboxamide.

Molecular Properties

Compound Name1-[(1S,2S,4S)-2-cyano-4-hydroxycyclohexyl]-3-[4-[(1S)-2,2,2-trifluoro-1-hydroxyethyl]anilino]pyrazole-4-carboxamide
PubChem CID89470961
Molecular FormulaC19H20F3N5O3
Molecular Weight423.40 g/mol
Exact Mass423.15
IUPAC Name1-[(1S,2S,4S)-2-cyano-4-hydroxycyclohexyl]-3-[4-[(1S)-2,2,2-trifluoro-1-hydroxyethyl]anilino]pyrazole-4-carboxamide
SMILESN#C[C@H]1C[C@@H](O)CC[C@@H]1n1cc(C(N)=O)c(Nc2ccc([C@H](O)C(F)(F)F)cc2)n1
InChIInChI=1S/C19H20F3N5O3/c20-19(21,22)16(29)10-1-3-12(4-2-10)25-18-14(17(24)30)9-27(26-18)15-6-5-13(28)7-11(15)8-23/h1-4,9,11,13,15-16,28-29H,5-7H2,(H2,24,30)(H,25,26)/t11-,13+,15+,16+/m1/s1
InChIKeyMGZYHSHJRZYCFL-XTBFLFJDSA-N
XLogP2.55
TPSA137.19 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500423.40
LogP ≤ 52.55
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 1-[(1S,2S,4S)-2-cyano-4-hydroxycyclohexyl]-3-[4-[(1S)-2,2,2-trifluoro-1-hydroxyethyl]anilino]pyrazole-4-carboxamide?
The IUPAC name of 1-[(1S,2S,4S)-2-cyano-4-hydroxycyclohexyl]-3-[4-[(1S)-2,2,2-trifluoro-1-hydroxyethyl]anilino]pyrazole-4-carboxamide (CID 89470961) is 1-[(1S,2S,4S)-2-cyano-4-hydroxycyclohexyl]-3-[4-[(1S)-2,2,2-trifluoro-1-hydroxyethyl]anilino]pyrazole-4-carboxamide.
What is the SMILES notation for 1-[(1S,2S,4S)-2-cyano-4-hydroxycyclohexyl]-3-[4-[(1S)-2,2,2-trifluoro-1-hydroxyethyl]anilino]pyrazole-4-carboxamide?
The canonical SMILES for 1-[(1S,2S,4S)-2-cyano-4-hydroxycyclohexyl]-3-[4-[(1S)-2,2,2-trifluoro-1-hydroxyethyl]anilino]pyrazole-4-carboxamide is N#C[C@H]1C[C@@H](O)CC[C@@H]1n1cc(C(N)=O)c(Nc2ccc([C@H](O)C(F)(F)F)cc2)n1.
What is the InChIKey of 1-[(1S,2S,4S)-2-cyano-4-hydroxycyclohexyl]-3-[4-[(1S)-2,2,2-trifluoro-1-hydroxyethyl]anilino]pyrazole-4-carboxamide?
The InChIKey is MGZYHSHJRZYCFL-XTBFLFJDSA-N. The full InChI is InChI=1S/C19H20F3N5O3/c20-19(21,22)16(29)10-1-3-12(4-2-10)25-18-14(17(24)30)9-27(26-18)15-6-5-13(28)7-11(15)8-23/h1-4,9,11,13,15-16,28-29H,5-7H2,(H2,24,30)(H,25,26)/t11-,13+,15+,16+/m1/s1.
What are the key properties of 1-[(1S,2S,4S)-2-cyano-4-hydroxycyclohexyl]-3-[4-[(1S)-2,2,2-trifluoro-1-hydroxyethyl]anilino]pyrazole-4-carboxamide?
1-[(1S,2S,4S)-2-cyano-4-hydroxycyclohexyl]-3-[4-[(1S)-2,2,2-trifluoro-1-hydroxyethyl]anilino]pyrazole-4-carboxamide has a molecular weight of 423.40 g/mol, XLogP of 2.55, 5 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(1S,2S,4S)-2-cyano-4-hydroxycyclohexyl]-3-[4-[(1S)-2,2,2-trifluoro-1-hydroxyethyl]anilino]pyrazole-4-carboxamide is sourced from PubChem (CID 89470961), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).