3-tert-butyl-1-methyl-N-[(1S)-2-(6-oxo-2-propan-2-yl-1H-pyrimidin-4-yl)-1-phenylethyl]pyrazole-5-carboxamide

C24H31N5O2 — CID 136891480

IUPAC3-tert-butyl-1-methyl-N-[(1S)-2-(6-oxo-2-propan-2-yl-1H-pyrimidin-4-yl)-1-phenylethyl]pyrazole-5-carboxamide
SMILESCC(C)c1nc(C[C@H](NC(=O)c2cc(C(C)(C)C)nn2C)c2ccccc2)cc(=O)[nH]1
InChIInChI=1S/C24H31N5O2/c1-15(2)22-25-17(13-21(30)27-22)12-18(16-10-8-7-9-11-16)26-23(31)19-14-20(24(3,4)5)28-29(19)6/h7-11,13-15,18H,12H2,1-6H3,(H,26,31)(H,25,27,30)/t18-/m0/s1
InChIKeyZKIDCJSFEPMXKR-SFHVURJKSA-N
MW421.55 g/mol
LogP3.64
Rot. Bonds6

About 3-tert-butyl-1-methyl-N-[(1S)-2-(6-oxo-2-propan-2-yl-1H-pyrimidin-4-yl)-1-phenylethyl]pyrazole-5-carboxamide

3-tert-butyl-1-methyl-N-[(1S)-2-(6-oxo-2-propan-2-yl-1H-pyrimidin-4-yl)-1-phenylethyl]pyrazole-5-carboxamide (PubChem CID 136891480) has the molecular formula C24H31N5O2 and a molecular weight of 421.55 g/mol. Its IUPAC name is 3-tert-butyl-1-methyl-N-[(1S)-2-(6-oxo-2-propan-2-yl-1H-pyrimidin-4-yl)-1-phenylethyl]pyrazole-5-carboxamide.

Molecular Properties

Compound Name3-tert-butyl-1-methyl-N-[(1S)-2-(6-oxo-2-propan-2-yl-1H-pyrimidin-4-yl)-1-phenylethyl]pyrazole-5-carboxamide
PubChem CID136891480
Molecular FormulaC24H31N5O2
Molecular Weight421.55 g/mol
Exact Mass421.25
IUPAC Name3-tert-butyl-1-methyl-N-[(1S)-2-(6-oxo-2-propan-2-yl-1H-pyrimidin-4-yl)-1-phenylethyl]pyrazole-5-carboxamide
SMILESCC(C)c1nc(C[C@H](NC(=O)c2cc(C(C)(C)C)nn2C)c2ccccc2)cc(=O)[nH]1
InChIInChI=1S/C24H31N5O2/c1-15(2)22-25-17(13-21(30)27-22)12-18(16-10-8-7-9-11-16)26-23(31)19-14-20(24(3,4)5)28-29(19)6/h7-11,13-15,18H,12H2,1-6H3,(H,26,31)(H,25,27,30)/t18-/m0/s1
InChIKeyZKIDCJSFEPMXKR-SFHVURJKSA-N
XLogP3.64
TPSA92.67 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500421.55
LogP ≤ 53.64
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-tert-butyl-1-methyl-N-[(1S)-2-(6-oxo-2-propan-2-yl-1H-pyrimidin-4-yl)-1-phenylethyl]pyrazole-5-carboxamide?
The IUPAC name of 3-tert-butyl-1-methyl-N-[(1S)-2-(6-oxo-2-propan-2-yl-1H-pyrimidin-4-yl)-1-phenylethyl]pyrazole-5-carboxamide (CID 136891480) is 3-tert-butyl-1-methyl-N-[(1S)-2-(6-oxo-2-propan-2-yl-1H-pyrimidin-4-yl)-1-phenylethyl]pyrazole-5-carboxamide.
What is the SMILES notation for 3-tert-butyl-1-methyl-N-[(1S)-2-(6-oxo-2-propan-2-yl-1H-pyrimidin-4-yl)-1-phenylethyl]pyrazole-5-carboxamide?
The canonical SMILES for 3-tert-butyl-1-methyl-N-[(1S)-2-(6-oxo-2-propan-2-yl-1H-pyrimidin-4-yl)-1-phenylethyl]pyrazole-5-carboxamide is CC(C)c1nc(C[C@H](NC(=O)c2cc(C(C)(C)C)nn2C)c2ccccc2)cc(=O)[nH]1.
What is the InChIKey of 3-tert-butyl-1-methyl-N-[(1S)-2-(6-oxo-2-propan-2-yl-1H-pyrimidin-4-yl)-1-phenylethyl]pyrazole-5-carboxamide?
The InChIKey is ZKIDCJSFEPMXKR-SFHVURJKSA-N. The full InChI is InChI=1S/C24H31N5O2/c1-15(2)22-25-17(13-21(30)27-22)12-18(16-10-8-7-9-11-16)26-23(31)19-14-20(24(3,4)5)28-29(19)6/h7-11,13-15,18H,12H2,1-6H3,(H,26,31)(H,25,27,30)/t18-/m0/s1.
What are the key properties of 3-tert-butyl-1-methyl-N-[(1S)-2-(6-oxo-2-propan-2-yl-1H-pyrimidin-4-yl)-1-phenylethyl]pyrazole-5-carboxamide?
3-tert-butyl-1-methyl-N-[(1S)-2-(6-oxo-2-propan-2-yl-1H-pyrimidin-4-yl)-1-phenylethyl]pyrazole-5-carboxamide has a molecular weight of 421.55 g/mol, XLogP of 3.64, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-tert-butyl-1-methyl-N-[(1S)-2-(6-oxo-2-propan-2-yl-1H-pyrimidin-4-yl)-1-phenylethyl]pyrazole-5-carboxamide is sourced from PubChem (CID 136891480), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).