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

C21H24FN5O2 — CID 136763798

IUPAC5-tert-butyl-N-[(1S)-1-(4-fluorophenyl)-2-(2-methyl-6-oxo-1H-pyrimidin-4-yl)ethyl]-1H-pyrazole-3-carboxamide
SMILESCc1nc(C[C@H](NC(=O)c2cc(C(C)(C)C)[nH]n2)c2ccc(F)cc2)cc(=O)[nH]1
InChIInChI=1S/C21H24FN5O2/c1-12-23-15(10-19(28)24-12)9-16(13-5-7-14(22)8-6-13)25-20(29)17-11-18(27-26-17)21(2,3)4/h5-8,10-11,16H,9H2,1-4H3,(H,25,29)(H,26,27)(H,23,24,28)/t16-/m0/s1
InChIKeyAPIKXOGZVNSJFF-INIZCTEOSA-N
MW397.45 g/mol
LogP2.95
Rot. Bonds5

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

5-tert-butyl-N-[(1S)-1-(4-fluorophenyl)-2-(2-methyl-6-oxo-1H-pyrimidin-4-yl)ethyl]-1H-pyrazole-3-carboxamide (PubChem CID 136763798) has the molecular formula C21H24FN5O2 and a molecular weight of 397.45 g/mol. Its IUPAC name is 5-tert-butyl-N-[(1S)-1-(4-fluorophenyl)-2-(2-methyl-6-oxo-1H-pyrimidin-4-yl)ethyl]-1H-pyrazole-3-carboxamide.

Molecular Properties

Compound Name5-tert-butyl-N-[(1S)-1-(4-fluorophenyl)-2-(2-methyl-6-oxo-1H-pyrimidin-4-yl)ethyl]-1H-pyrazole-3-carboxamide
PubChem CID136763798
Molecular FormulaC21H24FN5O2
Molecular Weight397.45 g/mol
Exact Mass397.19
IUPAC Name5-tert-butyl-N-[(1S)-1-(4-fluorophenyl)-2-(2-methyl-6-oxo-1H-pyrimidin-4-yl)ethyl]-1H-pyrazole-3-carboxamide
SMILESCc1nc(C[C@H](NC(=O)c2cc(C(C)(C)C)[nH]n2)c2ccc(F)cc2)cc(=O)[nH]1
InChIInChI=1S/C21H24FN5O2/c1-12-23-15(10-19(28)24-12)9-16(13-5-7-14(22)8-6-13)25-20(29)17-11-18(27-26-17)21(2,3)4/h5-8,10-11,16H,9H2,1-4H3,(H,25,29)(H,26,27)(H,23,24,28)/t16-/m0/s1
InChIKeyAPIKXOGZVNSJFF-INIZCTEOSA-N
XLogP2.95
TPSA103.53 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.45
LogP ≤ 52.95
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 5-tert-butyl-N-[(1S)-1-(4-fluorophenyl)-2-(2-methyl-6-oxo-1H-pyrimidin-4-yl)ethyl]-1H-pyrazole-3-carboxamide?
The IUPAC name of 5-tert-butyl-N-[(1S)-1-(4-fluorophenyl)-2-(2-methyl-6-oxo-1H-pyrimidin-4-yl)ethyl]-1H-pyrazole-3-carboxamide (CID 136763798) is 5-tert-butyl-N-[(1S)-1-(4-fluorophenyl)-2-(2-methyl-6-oxo-1H-pyrimidin-4-yl)ethyl]-1H-pyrazole-3-carboxamide.
What is the SMILES notation for 5-tert-butyl-N-[(1S)-1-(4-fluorophenyl)-2-(2-methyl-6-oxo-1H-pyrimidin-4-yl)ethyl]-1H-pyrazole-3-carboxamide?
The canonical SMILES for 5-tert-butyl-N-[(1S)-1-(4-fluorophenyl)-2-(2-methyl-6-oxo-1H-pyrimidin-4-yl)ethyl]-1H-pyrazole-3-carboxamide is Cc1nc(C[C@H](NC(=O)c2cc(C(C)(C)C)[nH]n2)c2ccc(F)cc2)cc(=O)[nH]1.
What is the InChIKey of 5-tert-butyl-N-[(1S)-1-(4-fluorophenyl)-2-(2-methyl-6-oxo-1H-pyrimidin-4-yl)ethyl]-1H-pyrazole-3-carboxamide?
The InChIKey is APIKXOGZVNSJFF-INIZCTEOSA-N. The full InChI is InChI=1S/C21H24FN5O2/c1-12-23-15(10-19(28)24-12)9-16(13-5-7-14(22)8-6-13)25-20(29)17-11-18(27-26-17)21(2,3)4/h5-8,10-11,16H,9H2,1-4H3,(H,25,29)(H,26,27)(H,23,24,28)/t16-/m0/s1.
What are the key properties of 5-tert-butyl-N-[(1S)-1-(4-fluorophenyl)-2-(2-methyl-6-oxo-1H-pyrimidin-4-yl)ethyl]-1H-pyrazole-3-carboxamide?
5-tert-butyl-N-[(1S)-1-(4-fluorophenyl)-2-(2-methyl-6-oxo-1H-pyrimidin-4-yl)ethyl]-1H-pyrazole-3-carboxamide has a molecular weight of 397.45 g/mol, XLogP of 2.95, 5 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-tert-butyl-N-[(1S)-1-(4-fluorophenyl)-2-(2-methyl-6-oxo-1H-pyrimidin-4-yl)ethyl]-1H-pyrazole-3-carboxamide is sourced from PubChem (CID 136763798), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).