7-oxo-6-propan-2-yl-5-[1-(1-prop-2-enoylpiperidin-4-yl)pyrazol-4-yl]-1H-pyrazolo[1,5-a]pyrimidine-3-carbonitrile

C21H23N7O2 — CID 133054009

IUPAC7-oxo-6-propan-2-yl-5-[1-(1-prop-2-enoylpiperidin-4-yl)pyrazol-4-yl]-1H-pyrazolo[1,5-a]pyrimidine-3-carbonitrile
SMILESC=CC(=O)N1CCC(n2cc(-c3nc4c(C#N)c[nH]n4c(=O)c3C(C)C)cn2)CC1
InChIInChI=1S/C21H23N7O2/c1-4-17(29)26-7-5-16(6-8-26)27-12-15(11-23-27)19-18(13(2)3)21(30)28-20(25-19)14(9-22)10-24-28/h4,10-13,16,24H,1,5-8H2,2-3H3
InChIKeyDSEDKEHIEHGIOQ-UHFFFAOYSA-N
MW405.46 g/mol
LogP2.23
Rot. Bonds4

About 7-oxo-6-propan-2-yl-5-[1-(1-prop-2-enoylpiperidin-4-yl)pyrazol-4-yl]-1H-pyrazolo[1,5-a]pyrimidine-3-carbonitrile

7-oxo-6-propan-2-yl-5-[1-(1-prop-2-enoylpiperidin-4-yl)pyrazol-4-yl]-1H-pyrazolo[1,5-a]pyrimidine-3-carbonitrile (PubChem CID 133054009) has the molecular formula C21H23N7O2 and a molecular weight of 405.46 g/mol. Its IUPAC name is 7-oxo-6-propan-2-yl-5-[1-(1-prop-2-enoylpiperidin-4-yl)pyrazol-4-yl]-1H-pyrazolo[1,5-a]pyrimidine-3-carbonitrile.

Molecular Properties

Compound Name7-oxo-6-propan-2-yl-5-[1-(1-prop-2-enoylpiperidin-4-yl)pyrazol-4-yl]-1H-pyrazolo[1,5-a]pyrimidine-3-carbonitrile
PubChem CID133054009
Molecular FormulaC21H23N7O2
Molecular Weight405.46 g/mol
Exact Mass405.19
IUPAC Name7-oxo-6-propan-2-yl-5-[1-(1-prop-2-enoylpiperidin-4-yl)pyrazol-4-yl]-1H-pyrazolo[1,5-a]pyrimidine-3-carbonitrile
SMILESC=CC(=O)N1CCC(n2cc(-c3nc4c(C#N)c[nH]n4c(=O)c3C(C)C)cn2)CC1
InChIInChI=1S/C21H23N7O2/c1-4-17(29)26-7-5-16(6-8-26)27-12-15(11-23-27)19-18(13(2)3)21(30)28-20(25-19)14(9-22)10-24-28/h4,10-13,16,24H,1,5-8H2,2-3H3
InChIKeyDSEDKEHIEHGIOQ-UHFFFAOYSA-N
XLogP2.23
TPSA112.08 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500405.46
LogP ≤ 52.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 7-oxo-6-propan-2-yl-5-[1-(1-prop-2-enoylpiperidin-4-yl)pyrazol-4-yl]-1H-pyrazolo[1,5-a]pyrimidine-3-carbonitrile?
The IUPAC name of 7-oxo-6-propan-2-yl-5-[1-(1-prop-2-enoylpiperidin-4-yl)pyrazol-4-yl]-1H-pyrazolo[1,5-a]pyrimidine-3-carbonitrile (CID 133054009) is 7-oxo-6-propan-2-yl-5-[1-(1-prop-2-enoylpiperidin-4-yl)pyrazol-4-yl]-1H-pyrazolo[1,5-a]pyrimidine-3-carbonitrile.
What is the SMILES notation for 7-oxo-6-propan-2-yl-5-[1-(1-prop-2-enoylpiperidin-4-yl)pyrazol-4-yl]-1H-pyrazolo[1,5-a]pyrimidine-3-carbonitrile?
The canonical SMILES for 7-oxo-6-propan-2-yl-5-[1-(1-prop-2-enoylpiperidin-4-yl)pyrazol-4-yl]-1H-pyrazolo[1,5-a]pyrimidine-3-carbonitrile is C=CC(=O)N1CCC(n2cc(-c3nc4c(C#N)c[nH]n4c(=O)c3C(C)C)cn2)CC1.
What is the InChIKey of 7-oxo-6-propan-2-yl-5-[1-(1-prop-2-enoylpiperidin-4-yl)pyrazol-4-yl]-1H-pyrazolo[1,5-a]pyrimidine-3-carbonitrile?
The InChIKey is DSEDKEHIEHGIOQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23N7O2/c1-4-17(29)26-7-5-16(6-8-26)27-12-15(11-23-27)19-18(13(2)3)21(30)28-20(25-19)14(9-22)10-24-28/h4,10-13,16,24H,1,5-8H2,2-3H3.
What are the key properties of 7-oxo-6-propan-2-yl-5-[1-(1-prop-2-enoylpiperidin-4-yl)pyrazol-4-yl]-1H-pyrazolo[1,5-a]pyrimidine-3-carbonitrile?
7-oxo-6-propan-2-yl-5-[1-(1-prop-2-enoylpiperidin-4-yl)pyrazol-4-yl]-1H-pyrazolo[1,5-a]pyrimidine-3-carbonitrile has a molecular weight of 405.46 g/mol, XLogP of 2.23, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 7-oxo-6-propan-2-yl-5-[1-(1-prop-2-enoylpiperidin-4-yl)pyrazol-4-yl]-1H-pyrazolo[1,5-a]pyrimidine-3-carbonitrile is sourced from PubChem (CID 133054009), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).