1-[(2S)-butan-2-yl]-5-methyl-N-(4-pyrrolidin-1-ylpyrimidin-5-yl)pyrazole-4-carboxamide

C17H24N6O — CID 124851763

IUPAC1-[(2S)-butan-2-yl]-5-methyl-N-(4-pyrrolidin-1-ylpyrimidin-5-yl)pyrazole-4-carboxamide
SMILESCC[C@H](C)n1ncc(C(=O)Nc2cncnc2N2CCCC2)c1C
InChIInChI=1S/C17H24N6O/c1-4-12(2)23-13(3)14(9-20-23)17(24)21-15-10-18-11-19-16(15)22-7-5-6-8-22/h9-12H,4-8H2,1-3H3,(H,21,24)/t12-/m0/s1
InChIKeySWQJEEJWWNAOIJ-LBPRGKRZSA-N
MW328.42 g/mol
LogP2.81
Rot. Bonds5

About 1-[(2S)-butan-2-yl]-5-methyl-N-(4-pyrrolidin-1-ylpyrimidin-5-yl)pyrazole-4-carboxamide

1-[(2S)-butan-2-yl]-5-methyl-N-(4-pyrrolidin-1-ylpyrimidin-5-yl)pyrazole-4-carboxamide (PubChem CID 124851763) has the molecular formula C17H24N6O and a molecular weight of 328.42 g/mol. Its IUPAC name is 1-[(2S)-butan-2-yl]-5-methyl-N-(4-pyrrolidin-1-ylpyrimidin-5-yl)pyrazole-4-carboxamide.

Molecular Properties

Compound Name1-[(2S)-butan-2-yl]-5-methyl-N-(4-pyrrolidin-1-ylpyrimidin-5-yl)pyrazole-4-carboxamide
PubChem CID124851763
Molecular FormulaC17H24N6O
Molecular Weight328.42 g/mol
Exact Mass328.20
IUPAC Name1-[(2S)-butan-2-yl]-5-methyl-N-(4-pyrrolidin-1-ylpyrimidin-5-yl)pyrazole-4-carboxamide
SMILESCC[C@H](C)n1ncc(C(=O)Nc2cncnc2N2CCCC2)c1C
InChIInChI=1S/C17H24N6O/c1-4-12(2)23-13(3)14(9-20-23)17(24)21-15-10-18-11-19-16(15)22-7-5-6-8-22/h9-12H,4-8H2,1-3H3,(H,21,24)/t12-/m0/s1
InChIKeySWQJEEJWWNAOIJ-LBPRGKRZSA-N
XLogP2.81
TPSA75.94 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.42
LogP ≤ 52.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 1-[(2S)-butan-2-yl]-5-methyl-N-(4-pyrrolidin-1-ylpyrimidin-5-yl)pyrazole-4-carboxamide?
The IUPAC name of 1-[(2S)-butan-2-yl]-5-methyl-N-(4-pyrrolidin-1-ylpyrimidin-5-yl)pyrazole-4-carboxamide (CID 124851763) is 1-[(2S)-butan-2-yl]-5-methyl-N-(4-pyrrolidin-1-ylpyrimidin-5-yl)pyrazole-4-carboxamide.
What is the SMILES notation for 1-[(2S)-butan-2-yl]-5-methyl-N-(4-pyrrolidin-1-ylpyrimidin-5-yl)pyrazole-4-carboxamide?
The canonical SMILES for 1-[(2S)-butan-2-yl]-5-methyl-N-(4-pyrrolidin-1-ylpyrimidin-5-yl)pyrazole-4-carboxamide is CC[C@H](C)n1ncc(C(=O)Nc2cncnc2N2CCCC2)c1C.
What is the InChIKey of 1-[(2S)-butan-2-yl]-5-methyl-N-(4-pyrrolidin-1-ylpyrimidin-5-yl)pyrazole-4-carboxamide?
The InChIKey is SWQJEEJWWNAOIJ-LBPRGKRZSA-N. The full InChI is InChI=1S/C17H24N6O/c1-4-12(2)23-13(3)14(9-20-23)17(24)21-15-10-18-11-19-16(15)22-7-5-6-8-22/h9-12H,4-8H2,1-3H3,(H,21,24)/t12-/m0/s1.
What are the key properties of 1-[(2S)-butan-2-yl]-5-methyl-N-(4-pyrrolidin-1-ylpyrimidin-5-yl)pyrazole-4-carboxamide?
1-[(2S)-butan-2-yl]-5-methyl-N-(4-pyrrolidin-1-ylpyrimidin-5-yl)pyrazole-4-carboxamide has a molecular weight of 328.42 g/mol, XLogP of 2.81, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2S)-butan-2-yl]-5-methyl-N-(4-pyrrolidin-1-ylpyrimidin-5-yl)pyrazole-4-carboxamide is sourced from PubChem (CID 124851763), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).