1-[5-chloro-2-(methylamino)pyrimidin-4-yl]pyrazole-4-carboxamide

C9H9ClN6O — CID 80868430

IUPAC1-[5-chloro-2-(methylamino)pyrimidin-4-yl]pyrazole-4-carboxamide
SMILESCNc1ncc(Cl)c(-n2cc(C(N)=O)cn2)n1
InChIInChI=1S/C9H9ClN6O/c1-12-9-13-3-6(10)8(15-9)16-4-5(2-14-16)7(11)17/h2-4H,1H3,(H2,11,17)(H,12,13,15)
InChIKeyKLNBHQAFUKYNDG-UHFFFAOYSA-N
MW252.66 g/mol
LogP0.46
Rot. Bonds3

About 1-[5-chloro-2-(methylamino)pyrimidin-4-yl]pyrazole-4-carboxamide

1-[5-chloro-2-(methylamino)pyrimidin-4-yl]pyrazole-4-carboxamide (PubChem CID 80868430) has the molecular formula C9H9ClN6O and a molecular weight of 252.66 g/mol. Its IUPAC name is 1-[5-chloro-2-(methylamino)pyrimidin-4-yl]pyrazole-4-carboxamide.

Molecular Properties

Compound Name1-[5-chloro-2-(methylamino)pyrimidin-4-yl]pyrazole-4-carboxamide
PubChem CID80868430
Molecular FormulaC9H9ClN6O
Molecular Weight252.66 g/mol
Exact Mass252.05
IUPAC Name1-[5-chloro-2-(methylamino)pyrimidin-4-yl]pyrazole-4-carboxamide
SMILESCNc1ncc(Cl)c(-n2cc(C(N)=O)cn2)n1
InChIInChI=1S/C9H9ClN6O/c1-12-9-13-3-6(10)8(15-9)16-4-5(2-14-16)7(11)17/h2-4H,1H3,(H2,11,17)(H,12,13,15)
InChIKeyKLNBHQAFUKYNDG-UHFFFAOYSA-N
XLogP0.46
TPSA98.72 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500252.66
LogP ≤ 50.46
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 1-[5-chloro-2-(methylamino)pyrimidin-4-yl]pyrazole-4-carboxamide?
The IUPAC name of 1-[5-chloro-2-(methylamino)pyrimidin-4-yl]pyrazole-4-carboxamide (CID 80868430) is 1-[5-chloro-2-(methylamino)pyrimidin-4-yl]pyrazole-4-carboxamide.
What is the SMILES notation for 1-[5-chloro-2-(methylamino)pyrimidin-4-yl]pyrazole-4-carboxamide?
The canonical SMILES for 1-[5-chloro-2-(methylamino)pyrimidin-4-yl]pyrazole-4-carboxamide is CNc1ncc(Cl)c(-n2cc(C(N)=O)cn2)n1.
What is the InChIKey of 1-[5-chloro-2-(methylamino)pyrimidin-4-yl]pyrazole-4-carboxamide?
The InChIKey is KLNBHQAFUKYNDG-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H9ClN6O/c1-12-9-13-3-6(10)8(15-9)16-4-5(2-14-16)7(11)17/h2-4H,1H3,(H2,11,17)(H,12,13,15).
What are the key properties of 1-[5-chloro-2-(methylamino)pyrimidin-4-yl]pyrazole-4-carboxamide?
1-[5-chloro-2-(methylamino)pyrimidin-4-yl]pyrazole-4-carboxamide has a molecular weight of 252.66 g/mol, XLogP of 0.46, 3 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[5-chloro-2-(methylamino)pyrimidin-4-yl]pyrazole-4-carboxamide is sourced from PubChem (CID 80868430), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).