3-[(2-chloro-4-pyridinyl)amino]-1-[(1S,2S)-2-cyanocyclohexyl]pyrazole-4-carboxamide

C16H17ClN6O — CID 89471033

IUPAC3-[(2-chloro-4-pyridinyl)amino]-1-[(1S,2S)-2-cyanocyclohexyl]pyrazole-4-carboxamide
SMILESN#C[C@H]1CCCC[C@@H]1n1cc(C(N)=O)c(Nc2ccnc(Cl)c2)n1
InChIInChI=1S/C16H17ClN6O/c17-14-7-11(5-6-20-14)21-16-12(15(19)24)9-23(22-16)13-4-2-1-3-10(13)8-18/h5-7,9-10,13H,1-4H2,(H2,19,24)(H,20,21,22)/t10-,13+/m1/s1
InChIKeyUQRXIGNSEDKLNW-MFKMUULPSA-N
MW344.81 g/mol
LogP3.03
Rot. Bonds4

About 3-[(2-chloro-4-pyridinyl)amino]-1-[(1S,2S)-2-cyanocyclohexyl]pyrazole-4-carboxamide

3-[(2-chloro-4-pyridinyl)amino]-1-[(1S,2S)-2-cyanocyclohexyl]pyrazole-4-carboxamide (PubChem CID 89471033) has the molecular formula C16H17ClN6O and a molecular weight of 344.81 g/mol. Its IUPAC name is 3-[(2-chloro-4-pyridinyl)amino]-1-[(1S,2S)-2-cyanocyclohexyl]pyrazole-4-carboxamide.

Molecular Properties

Compound Name3-[(2-chloro-4-pyridinyl)amino]-1-[(1S,2S)-2-cyanocyclohexyl]pyrazole-4-carboxamide
PubChem CID89471033
Molecular FormulaC16H17ClN6O
Molecular Weight344.81 g/mol
Exact Mass344.12
IUPAC Name3-[(2-chloro-4-pyridinyl)amino]-1-[(1S,2S)-2-cyanocyclohexyl]pyrazole-4-carboxamide
SMILESN#C[C@H]1CCCC[C@@H]1n1cc(C(N)=O)c(Nc2ccnc(Cl)c2)n1
InChIInChI=1S/C16H17ClN6O/c17-14-7-11(5-6-20-14)21-16-12(15(19)24)9-23(22-16)13-4-2-1-3-10(13)8-18/h5-7,9-10,13H,1-4H2,(H2,19,24)(H,20,21,22)/t10-,13+/m1/s1
InChIKeyUQRXIGNSEDKLNW-MFKMUULPSA-N
XLogP3.03
TPSA109.62 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.81
LogP ≤ 53.03
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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-[(2-chloro-4-pyridinyl)amino]-1-[(1S,2S)-2-cyanocyclohexyl]pyrazole-4-carboxamide?
The IUPAC name of 3-[(2-chloro-4-pyridinyl)amino]-1-[(1S,2S)-2-cyanocyclohexyl]pyrazole-4-carboxamide (CID 89471033) is 3-[(2-chloro-4-pyridinyl)amino]-1-[(1S,2S)-2-cyanocyclohexyl]pyrazole-4-carboxamide.
What is the SMILES notation for 3-[(2-chloro-4-pyridinyl)amino]-1-[(1S,2S)-2-cyanocyclohexyl]pyrazole-4-carboxamide?
The canonical SMILES for 3-[(2-chloro-4-pyridinyl)amino]-1-[(1S,2S)-2-cyanocyclohexyl]pyrazole-4-carboxamide is N#C[C@H]1CCCC[C@@H]1n1cc(C(N)=O)c(Nc2ccnc(Cl)c2)n1.
What is the InChIKey of 3-[(2-chloro-4-pyridinyl)amino]-1-[(1S,2S)-2-cyanocyclohexyl]pyrazole-4-carboxamide?
The InChIKey is UQRXIGNSEDKLNW-MFKMUULPSA-N. The full InChI is InChI=1S/C16H17ClN6O/c17-14-7-11(5-6-20-14)21-16-12(15(19)24)9-23(22-16)13-4-2-1-3-10(13)8-18/h5-7,9-10,13H,1-4H2,(H2,19,24)(H,20,21,22)/t10-,13+/m1/s1.
What are the key properties of 3-[(2-chloro-4-pyridinyl)amino]-1-[(1S,2S)-2-cyanocyclohexyl]pyrazole-4-carboxamide?
3-[(2-chloro-4-pyridinyl)amino]-1-[(1S,2S)-2-cyanocyclohexyl]pyrazole-4-carboxamide has a molecular weight of 344.81 g/mol, XLogP of 3.03, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(2-chloro-4-pyridinyl)amino]-1-[(1S,2S)-2-cyanocyclohexyl]pyrazole-4-carboxamide is sourced from PubChem (CID 89471033), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).