3-anilino-1-[(3S)-4-cyanooxan-3-yl]pyrazole-4-carboxamide

C16H17N5O2 — CID 89471137

IUPAC3-anilino-1-[(3S)-4-cyanooxan-3-yl]pyrazole-4-carboxamide
SMILESN#CC1CCOC[C@H]1n1cc(C(N)=O)c(Nc2ccccc2)n1
InChIInChI=1S/C16H17N5O2/c17-8-11-6-7-23-10-14(11)21-9-13(15(18)22)16(20-21)19-12-4-2-1-3-5-12/h1-5,9,11,14H,6-7,10H2,(H2,18,22)(H,19,20)/t11?,14-/m1/s1
InChIKeyOQNGITUNHHCSOA-SBXXRYSUSA-N
MW311.34 g/mol
LogP1.83
Rot. Bonds4

About 3-anilino-1-[(3S)-4-cyanooxan-3-yl]pyrazole-4-carboxamide

3-anilino-1-[(3S)-4-cyanooxan-3-yl]pyrazole-4-carboxamide (PubChem CID 89471137) has the molecular formula C16H17N5O2 and a molecular weight of 311.34 g/mol. Its IUPAC name is 3-anilino-1-[(3S)-4-cyanooxan-3-yl]pyrazole-4-carboxamide.

Molecular Properties

Compound Name3-anilino-1-[(3S)-4-cyanooxan-3-yl]pyrazole-4-carboxamide
PubChem CID89471137
Molecular FormulaC16H17N5O2
Molecular Weight311.34 g/mol
Exact Mass311.14
IUPAC Name3-anilino-1-[(3S)-4-cyanooxan-3-yl]pyrazole-4-carboxamide
SMILESN#CC1CCOC[C@H]1n1cc(C(N)=O)c(Nc2ccccc2)n1
InChIInChI=1S/C16H17N5O2/c17-8-11-6-7-23-10-14(11)21-9-13(15(18)22)16(20-21)19-12-4-2-1-3-5-12/h1-5,9,11,14H,6-7,10H2,(H2,18,22)(H,19,20)/t11?,14-/m1/s1
InChIKeyOQNGITUNHHCSOA-SBXXRYSUSA-N
XLogP1.83
TPSA105.96 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.34
LogP ≤ 51.83
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 3-anilino-1-[(3S)-4-cyanooxan-3-yl]pyrazole-4-carboxamide?
The IUPAC name of 3-anilino-1-[(3S)-4-cyanooxan-3-yl]pyrazole-4-carboxamide (CID 89471137) is 3-anilino-1-[(3S)-4-cyanooxan-3-yl]pyrazole-4-carboxamide.
What is the SMILES notation for 3-anilino-1-[(3S)-4-cyanooxan-3-yl]pyrazole-4-carboxamide?
The canonical SMILES for 3-anilino-1-[(3S)-4-cyanooxan-3-yl]pyrazole-4-carboxamide is N#CC1CCOC[C@H]1n1cc(C(N)=O)c(Nc2ccccc2)n1.
What is the InChIKey of 3-anilino-1-[(3S)-4-cyanooxan-3-yl]pyrazole-4-carboxamide?
The InChIKey is OQNGITUNHHCSOA-SBXXRYSUSA-N. The full InChI is InChI=1S/C16H17N5O2/c17-8-11-6-7-23-10-14(11)21-9-13(15(18)22)16(20-21)19-12-4-2-1-3-5-12/h1-5,9,11,14H,6-7,10H2,(H2,18,22)(H,19,20)/t11?,14-/m1/s1.
What are the key properties of 3-anilino-1-[(3S)-4-cyanooxan-3-yl]pyrazole-4-carboxamide?
3-anilino-1-[(3S)-4-cyanooxan-3-yl]pyrazole-4-carboxamide has a molecular weight of 311.34 g/mol, XLogP of 1.83, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-anilino-1-[(3S)-4-cyanooxan-3-yl]pyrazole-4-carboxamide is sourced from PubChem (CID 89471137), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).