(3S)-1-[2-(2,4-dimethylphenyl)pyrazolo[1,5-a]pyrazin-4-yl]-N-[(1S)-1-phenylethyl]piperidine-3-carboxamide

C28H31N5O — CID 95073695

IUPAC(3S)-1-[2-(2,4-dimethylphenyl)pyrazolo[1,5-a]pyrazin-4-yl]-N-[(1S)-1-phenylethyl]piperidine-3-carboxamide
SMILESCc1ccc(-c2cc3c(N4CCC[C@H](C(=O)N[C@@H](C)c5ccccc5)C4)nccn3n2)c(C)c1
InChIInChI=1S/C28H31N5O/c1-19-11-12-24(20(2)16-19)25-17-26-27(29-13-15-33(26)31-25)32-14-7-10-23(18-32)28(34)30-21(3)22-8-5-4-6-9-22/h4-6,8-9,11-13,15-17,21,23H,7,10,14,18H2,1-3H3,(H,30,34)/t21-,23-/m0/s1
InChIKeyUTICMXJNNDWVIK-GMAHTHKFSA-N
MW453.59 g/mol
LogP5.11
Rot. Bonds5

About (3S)-1-[2-(2,4-dimethylphenyl)pyrazolo[1,5-a]pyrazin-4-yl]-N-[(1S)-1-phenylethyl]piperidine-3-carboxamide

(3S)-1-[2-(2,4-dimethylphenyl)pyrazolo[1,5-a]pyrazin-4-yl]-N-[(1S)-1-phenylethyl]piperidine-3-carboxamide (PubChem CID 95073695) has the molecular formula C28H31N5O and a molecular weight of 453.59 g/mol. Its IUPAC name is (3S)-1-[2-(2,4-dimethylphenyl)pyrazolo[1,5-a]pyrazin-4-yl]-N-[(1S)-1-phenylethyl]piperidine-3-carboxamide.

Molecular Properties

Compound Name(3S)-1-[2-(2,4-dimethylphenyl)pyrazolo[1,5-a]pyrazin-4-yl]-N-[(1S)-1-phenylethyl]piperidine-3-carboxamide
PubChem CID95073695
Molecular FormulaC28H31N5O
Molecular Weight453.59 g/mol
Exact Mass453.25
IUPAC Name(3S)-1-[2-(2,4-dimethylphenyl)pyrazolo[1,5-a]pyrazin-4-yl]-N-[(1S)-1-phenylethyl]piperidine-3-carboxamide
SMILESCc1ccc(-c2cc3c(N4CCC[C@H](C(=O)N[C@@H](C)c5ccccc5)C4)nccn3n2)c(C)c1
InChIInChI=1S/C28H31N5O/c1-19-11-12-24(20(2)16-19)25-17-26-27(29-13-15-33(26)31-25)32-14-7-10-23(18-32)28(34)30-21(3)22-8-5-4-6-9-22/h4-6,8-9,11-13,15-17,21,23H,7,10,14,18H2,1-3H3,(H,30,34)/t21-,23-/m0/s1
InChIKeyUTICMXJNNDWVIK-GMAHTHKFSA-N
XLogP5.11
TPSA62.53 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500453.59
LogP ≤ 55.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (3S)-1-[2-(2,4-dimethylphenyl)pyrazolo[1,5-a]pyrazin-4-yl]-N-[(1S)-1-phenylethyl]piperidine-3-carboxamide?
The IUPAC name of (3S)-1-[2-(2,4-dimethylphenyl)pyrazolo[1,5-a]pyrazin-4-yl]-N-[(1S)-1-phenylethyl]piperidine-3-carboxamide (CID 95073695) is (3S)-1-[2-(2,4-dimethylphenyl)pyrazolo[1,5-a]pyrazin-4-yl]-N-[(1S)-1-phenylethyl]piperidine-3-carboxamide.
What is the SMILES notation for (3S)-1-[2-(2,4-dimethylphenyl)pyrazolo[1,5-a]pyrazin-4-yl]-N-[(1S)-1-phenylethyl]piperidine-3-carboxamide?
The canonical SMILES for (3S)-1-[2-(2,4-dimethylphenyl)pyrazolo[1,5-a]pyrazin-4-yl]-N-[(1S)-1-phenylethyl]piperidine-3-carboxamide is Cc1ccc(-c2cc3c(N4CCC[C@H](C(=O)N[C@@H](C)c5ccccc5)C4)nccn3n2)c(C)c1.
What is the InChIKey of (3S)-1-[2-(2,4-dimethylphenyl)pyrazolo[1,5-a]pyrazin-4-yl]-N-[(1S)-1-phenylethyl]piperidine-3-carboxamide?
The InChIKey is UTICMXJNNDWVIK-GMAHTHKFSA-N. The full InChI is InChI=1S/C28H31N5O/c1-19-11-12-24(20(2)16-19)25-17-26-27(29-13-15-33(26)31-25)32-14-7-10-23(18-32)28(34)30-21(3)22-8-5-4-6-9-22/h4-6,8-9,11-13,15-17,21,23H,7,10,14,18H2,1-3H3,(H,30,34)/t21-,23-/m0/s1.
What are the key properties of (3S)-1-[2-(2,4-dimethylphenyl)pyrazolo[1,5-a]pyrazin-4-yl]-N-[(1S)-1-phenylethyl]piperidine-3-carboxamide?
(3S)-1-[2-(2,4-dimethylphenyl)pyrazolo[1,5-a]pyrazin-4-yl]-N-[(1S)-1-phenylethyl]piperidine-3-carboxamide has a molecular weight of 453.59 g/mol, XLogP of 5.11, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-1-[2-(2,4-dimethylphenyl)pyrazolo[1,5-a]pyrazin-4-yl]-N-[(1S)-1-phenylethyl]piperidine-3-carboxamide is sourced from PubChem (CID 95073695), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).