3-[(6-chloro-3-pyridinyl)amino]-1-[(3S,4R)-4-cyanooxan-3-yl]pyrazole-4-carboxamide

C15H15ClN6O2 — CID 90343316

IUPAC3-[(6-chloro-3-pyridinyl)amino]-1-[(3S,4R)-4-cyanooxan-3-yl]pyrazole-4-carboxamide
SMILESN#C[C@@H]1CCOC[C@H]1n1cc(C(N)=O)c(Nc2ccc(Cl)nc2)n1
InChIInChI=1S/C15H15ClN6O2/c16-13-2-1-10(6-19-13)20-15-11(14(18)23)7-22(21-15)12-8-24-4-3-9(12)5-17/h1-2,6-7,9,12H,3-4,8H2,(H2,18,23)(H,20,21)/t9-,12+/m0/s1
InChIKeyKTABAJYCLXLWDS-JOYOIKCWSA-N
MW346.78 g/mol
LogP1.88
Rot. Bonds4

About 3-[(6-chloro-3-pyridinyl)amino]-1-[(3S,4R)-4-cyanooxan-3-yl]pyrazole-4-carboxamide

3-[(6-chloro-3-pyridinyl)amino]-1-[(3S,4R)-4-cyanooxan-3-yl]pyrazole-4-carboxamide (PubChem CID 90343316) has the molecular formula C15H15ClN6O2 and a molecular weight of 346.78 g/mol. Its IUPAC name is 3-[(6-chloro-3-pyridinyl)amino]-1-[(3S,4R)-4-cyanooxan-3-yl]pyrazole-4-carboxamide.

Molecular Properties

Compound Name3-[(6-chloro-3-pyridinyl)amino]-1-[(3S,4R)-4-cyanooxan-3-yl]pyrazole-4-carboxamide
PubChem CID90343316
Molecular FormulaC15H15ClN6O2
Molecular Weight346.78 g/mol
Exact Mass346.09
IUPAC Name3-[(6-chloro-3-pyridinyl)amino]-1-[(3S,4R)-4-cyanooxan-3-yl]pyrazole-4-carboxamide
SMILESN#C[C@@H]1CCOC[C@H]1n1cc(C(N)=O)c(Nc2ccc(Cl)nc2)n1
InChIInChI=1S/C15H15ClN6O2/c16-13-2-1-10(6-19-13)20-15-11(14(18)23)7-22(21-15)12-8-24-4-3-9(12)5-17/h1-2,6-7,9,12H,3-4,8H2,(H2,18,23)(H,20,21)/t9-,12+/m0/s1
InChIKeyKTABAJYCLXLWDS-JOYOIKCWSA-N
XLogP1.88
TPSA118.85 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.78
LogP ≤ 51.88
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-[(6-chloro-3-pyridinyl)amino]-1-[(3S,4R)-4-cyanooxan-3-yl]pyrazole-4-carboxamide?
The IUPAC name of 3-[(6-chloro-3-pyridinyl)amino]-1-[(3S,4R)-4-cyanooxan-3-yl]pyrazole-4-carboxamide (CID 90343316) is 3-[(6-chloro-3-pyridinyl)amino]-1-[(3S,4R)-4-cyanooxan-3-yl]pyrazole-4-carboxamide.
What is the SMILES notation for 3-[(6-chloro-3-pyridinyl)amino]-1-[(3S,4R)-4-cyanooxan-3-yl]pyrazole-4-carboxamide?
The canonical SMILES for 3-[(6-chloro-3-pyridinyl)amino]-1-[(3S,4R)-4-cyanooxan-3-yl]pyrazole-4-carboxamide is N#C[C@@H]1CCOC[C@H]1n1cc(C(N)=O)c(Nc2ccc(Cl)nc2)n1.
What is the InChIKey of 3-[(6-chloro-3-pyridinyl)amino]-1-[(3S,4R)-4-cyanooxan-3-yl]pyrazole-4-carboxamide?
The InChIKey is KTABAJYCLXLWDS-JOYOIKCWSA-N. The full InChI is InChI=1S/C15H15ClN6O2/c16-13-2-1-10(6-19-13)20-15-11(14(18)23)7-22(21-15)12-8-24-4-3-9(12)5-17/h1-2,6-7,9,12H,3-4,8H2,(H2,18,23)(H,20,21)/t9-,12+/m0/s1.
What are the key properties of 3-[(6-chloro-3-pyridinyl)amino]-1-[(3S,4R)-4-cyanooxan-3-yl]pyrazole-4-carboxamide?
3-[(6-chloro-3-pyridinyl)amino]-1-[(3S,4R)-4-cyanooxan-3-yl]pyrazole-4-carboxamide has a molecular weight of 346.78 g/mol, XLogP of 1.88, 4 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(6-chloro-3-pyridinyl)amino]-1-[(3S,4R)-4-cyanooxan-3-yl]pyrazole-4-carboxamide is sourced from PubChem (CID 90343316), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).