1-(4-tert-butylphenyl)-2-[7-(pentan-3-ylamino)pyrazolo[1,5-a]pyrimidin-5-yl]ethanone

C23H30N4O — CID 58207211

IUPAC1-(4-tert-butylphenyl)-2-[7-(pentan-3-ylamino)pyrazolo[1,5-a]pyrimidin-5-yl]ethanone
SMILESCCC(CC)Nc1cc(CC(=O)c2ccc(C(C)(C)C)cc2)nc2ccnn12
InChIInChI=1S/C23H30N4O/c1-6-18(7-2)25-22-15-19(26-21-12-13-24-27(21)22)14-20(28)16-8-10-17(11-9-16)23(3,4)5/h8-13,15,18,25H,6-7,14H2,1-5H3
InChIKeyPHNQHZAINKSGSH-UHFFFAOYSA-N
MW378.52 g/mol
LogP5.05
Rot. Bonds7

About 1-(4-tert-butylphenyl)-2-[7-(pentan-3-ylamino)pyrazolo[1,5-a]pyrimidin-5-yl]ethanone

1-(4-tert-butylphenyl)-2-[7-(pentan-3-ylamino)pyrazolo[1,5-a]pyrimidin-5-yl]ethanone (PubChem CID 58207211) has the molecular formula C23H30N4O and a molecular weight of 378.52 g/mol. Its IUPAC name is 1-(4-tert-butylphenyl)-2-[7-(pentan-3-ylamino)pyrazolo[1,5-a]pyrimidin-5-yl]ethanone.

Molecular Properties

Compound Name1-(4-tert-butylphenyl)-2-[7-(pentan-3-ylamino)pyrazolo[1,5-a]pyrimidin-5-yl]ethanone
PubChem CID58207211
Molecular FormulaC23H30N4O
Molecular Weight378.52 g/mol
Exact Mass378.24
IUPAC Name1-(4-tert-butylphenyl)-2-[7-(pentan-3-ylamino)pyrazolo[1,5-a]pyrimidin-5-yl]ethanone
SMILESCCC(CC)Nc1cc(CC(=O)c2ccc(C(C)(C)C)cc2)nc2ccnn12
InChIInChI=1S/C23H30N4O/c1-6-18(7-2)25-22-15-19(26-21-12-13-24-27(21)22)14-20(28)16-8-10-17(11-9-16)23(3,4)5/h8-13,15,18,25H,6-7,14H2,1-5H3
InChIKeyPHNQHZAINKSGSH-UHFFFAOYSA-N
XLogP5.05
TPSA59.29 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500378.52
LogP ≤ 55.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-(4-tert-butylphenyl)-2-[7-(pentan-3-ylamino)pyrazolo[1,5-a]pyrimidin-5-yl]ethanone?
The IUPAC name of 1-(4-tert-butylphenyl)-2-[7-(pentan-3-ylamino)pyrazolo[1,5-a]pyrimidin-5-yl]ethanone (CID 58207211) is 1-(4-tert-butylphenyl)-2-[7-(pentan-3-ylamino)pyrazolo[1,5-a]pyrimidin-5-yl]ethanone.
What is the SMILES notation for 1-(4-tert-butylphenyl)-2-[7-(pentan-3-ylamino)pyrazolo[1,5-a]pyrimidin-5-yl]ethanone?
The canonical SMILES for 1-(4-tert-butylphenyl)-2-[7-(pentan-3-ylamino)pyrazolo[1,5-a]pyrimidin-5-yl]ethanone is CCC(CC)Nc1cc(CC(=O)c2ccc(C(C)(C)C)cc2)nc2ccnn12.
What is the InChIKey of 1-(4-tert-butylphenyl)-2-[7-(pentan-3-ylamino)pyrazolo[1,5-a]pyrimidin-5-yl]ethanone?
The InChIKey is PHNQHZAINKSGSH-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H30N4O/c1-6-18(7-2)25-22-15-19(26-21-12-13-24-27(21)22)14-20(28)16-8-10-17(11-9-16)23(3,4)5/h8-13,15,18,25H,6-7,14H2,1-5H3.
What are the key properties of 1-(4-tert-butylphenyl)-2-[7-(pentan-3-ylamino)pyrazolo[1,5-a]pyrimidin-5-yl]ethanone?
1-(4-tert-butylphenyl)-2-[7-(pentan-3-ylamino)pyrazolo[1,5-a]pyrimidin-5-yl]ethanone has a molecular weight of 378.52 g/mol, XLogP of 5.05, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-tert-butylphenyl)-2-[7-(pentan-3-ylamino)pyrazolo[1,5-a]pyrimidin-5-yl]ethanone is sourced from PubChem (CID 58207211), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).