3-(4-cyanoanilino)-1-[(3R,4S)-4-cyanooxan-3-yl]pyrazole-4-carboxamide

C17H16N6O2 — CID 89470642

IUPAC3-(4-cyanoanilino)-1-[(3R,4S)-4-cyanooxan-3-yl]pyrazole-4-carboxamide
SMILESN#Cc1ccc(Nc2nn([C@H]3COCC[C@@H]3C#N)cc2C(N)=O)cc1
InChIInChI=1S/C17H16N6O2/c18-7-11-1-3-13(4-2-11)21-17-14(16(20)24)9-23(22-17)15-10-25-6-5-12(15)8-19/h1-4,9,12,15H,5-6,10H2,(H2,20,24)(H,21,22)/t12-,15+/m1/s1
InChIKeyOWCJFUQFNJPKER-DOMZBBRYSA-N
MW336.36 g/mol
LogP1.70
Rot. Bonds4

About 3-(4-cyanoanilino)-1-[(3R,4S)-4-cyanooxan-3-yl]pyrazole-4-carboxamide

3-(4-cyanoanilino)-1-[(3R,4S)-4-cyanooxan-3-yl]pyrazole-4-carboxamide (PubChem CID 89470642) has the molecular formula C17H16N6O2 and a molecular weight of 336.36 g/mol. Its IUPAC name is 3-(4-cyanoanilino)-1-[(3R,4S)-4-cyanooxan-3-yl]pyrazole-4-carboxamide.

Molecular Properties

Compound Name3-(4-cyanoanilino)-1-[(3R,4S)-4-cyanooxan-3-yl]pyrazole-4-carboxamide
PubChem CID89470642
Molecular FormulaC17H16N6O2
Molecular Weight336.36 g/mol
Exact Mass336.13
IUPAC Name3-(4-cyanoanilino)-1-[(3R,4S)-4-cyanooxan-3-yl]pyrazole-4-carboxamide
SMILESN#Cc1ccc(Nc2nn([C@H]3COCC[C@@H]3C#N)cc2C(N)=O)cc1
InChIInChI=1S/C17H16N6O2/c18-7-11-1-3-13(4-2-11)21-17-14(16(20)24)9-23(22-17)15-10-25-6-5-12(15)8-19/h1-4,9,12,15H,5-6,10H2,(H2,20,24)(H,21,22)/t12-,15+/m1/s1
InChIKeyOWCJFUQFNJPKER-DOMZBBRYSA-N
XLogP1.70
TPSA129.75 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.36
LogP ≤ 51.70
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 3-(4-cyanoanilino)-1-[(3R,4S)-4-cyanooxan-3-yl]pyrazole-4-carboxamide?
The IUPAC name of 3-(4-cyanoanilino)-1-[(3R,4S)-4-cyanooxan-3-yl]pyrazole-4-carboxamide (CID 89470642) is 3-(4-cyanoanilino)-1-[(3R,4S)-4-cyanooxan-3-yl]pyrazole-4-carboxamide.
What is the SMILES notation for 3-(4-cyanoanilino)-1-[(3R,4S)-4-cyanooxan-3-yl]pyrazole-4-carboxamide?
The canonical SMILES for 3-(4-cyanoanilino)-1-[(3R,4S)-4-cyanooxan-3-yl]pyrazole-4-carboxamide is N#Cc1ccc(Nc2nn([C@H]3COCC[C@@H]3C#N)cc2C(N)=O)cc1.
What is the InChIKey of 3-(4-cyanoanilino)-1-[(3R,4S)-4-cyanooxan-3-yl]pyrazole-4-carboxamide?
The InChIKey is OWCJFUQFNJPKER-DOMZBBRYSA-N. The full InChI is InChI=1S/C17H16N6O2/c18-7-11-1-3-13(4-2-11)21-17-14(16(20)24)9-23(22-17)15-10-25-6-5-12(15)8-19/h1-4,9,12,15H,5-6,10H2,(H2,20,24)(H,21,22)/t12-,15+/m1/s1.
What are the key properties of 3-(4-cyanoanilino)-1-[(3R,4S)-4-cyanooxan-3-yl]pyrazole-4-carboxamide?
3-(4-cyanoanilino)-1-[(3R,4S)-4-cyanooxan-3-yl]pyrazole-4-carboxamide has a molecular weight of 336.36 g/mol, XLogP of 1.70, 4 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-cyanoanilino)-1-[(3R,4S)-4-cyanooxan-3-yl]pyrazole-4-carboxamide is sourced from PubChem (CID 89470642), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).