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

C20H22ClN7O2 — CID 133054010

IUPAC5-[1-[1-(2-chloroacetyl)piperidin-4-yl]pyrazol-4-yl]-7-oxo-6-propan-2-yl-1H-pyrazolo[1,5-a]pyrimidine-3-carbonitrile
SMILESCC(C)c1c(-c2cnn(C3CCN(C(=O)CCl)CC3)c2)nc2c(C#N)c[nH]n2c1=O
InChIInChI=1S/C20H22ClN7O2/c1-12(2)17-18(25-19-13(8-22)9-24-28(19)20(17)30)14-10-23-27(11-14)15-3-5-26(6-4-15)16(29)7-21/h9-12,15,24H,3-7H2,1-2H3
InChIKeyQNDXAOCIVNZPTR-UHFFFAOYSA-N
MW427.90 g/mol
LogP2.28
Rot. Bonds4

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

5-[1-[1-(2-chloroacetyl)piperidin-4-yl]pyrazol-4-yl]-7-oxo-6-propan-2-yl-1H-pyrazolo[1,5-a]pyrimidine-3-carbonitrile (PubChem CID 133054010) has the molecular formula C20H22ClN7O2 and a molecular weight of 427.90 g/mol. Its IUPAC name is 5-[1-[1-(2-chloroacetyl)piperidin-4-yl]pyrazol-4-yl]-7-oxo-6-propan-2-yl-1H-pyrazolo[1,5-a]pyrimidine-3-carbonitrile.

Molecular Properties

Compound Name5-[1-[1-(2-chloroacetyl)piperidin-4-yl]pyrazol-4-yl]-7-oxo-6-propan-2-yl-1H-pyrazolo[1,5-a]pyrimidine-3-carbonitrile
PubChem CID133054010
Molecular FormulaC20H22ClN7O2
Molecular Weight427.90 g/mol
Exact Mass427.15
IUPAC Name5-[1-[1-(2-chloroacetyl)piperidin-4-yl]pyrazol-4-yl]-7-oxo-6-propan-2-yl-1H-pyrazolo[1,5-a]pyrimidine-3-carbonitrile
SMILESCC(C)c1c(-c2cnn(C3CCN(C(=O)CCl)CC3)c2)nc2c(C#N)c[nH]n2c1=O
InChIInChI=1S/C20H22ClN7O2/c1-12(2)17-18(25-19-13(8-22)9-24-28(19)20(17)30)14-10-23-27(11-14)15-3-5-26(6-4-15)16(29)7-21/h9-12,15,24H,3-7H2,1-2H3
InChIKeyQNDXAOCIVNZPTR-UHFFFAOYSA-N
XLogP2.28
TPSA112.08 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500427.90
LogP ≤ 52.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 5-[1-[1-(2-chloroacetyl)piperidin-4-yl]pyrazol-4-yl]-7-oxo-6-propan-2-yl-1H-pyrazolo[1,5-a]pyrimidine-3-carbonitrile?
The IUPAC name of 5-[1-[1-(2-chloroacetyl)piperidin-4-yl]pyrazol-4-yl]-7-oxo-6-propan-2-yl-1H-pyrazolo[1,5-a]pyrimidine-3-carbonitrile (CID 133054010) is 5-[1-[1-(2-chloroacetyl)piperidin-4-yl]pyrazol-4-yl]-7-oxo-6-propan-2-yl-1H-pyrazolo[1,5-a]pyrimidine-3-carbonitrile.
What is the SMILES notation for 5-[1-[1-(2-chloroacetyl)piperidin-4-yl]pyrazol-4-yl]-7-oxo-6-propan-2-yl-1H-pyrazolo[1,5-a]pyrimidine-3-carbonitrile?
The canonical SMILES for 5-[1-[1-(2-chloroacetyl)piperidin-4-yl]pyrazol-4-yl]-7-oxo-6-propan-2-yl-1H-pyrazolo[1,5-a]pyrimidine-3-carbonitrile is CC(C)c1c(-c2cnn(C3CCN(C(=O)CCl)CC3)c2)nc2c(C#N)c[nH]n2c1=O.
What is the InChIKey of 5-[1-[1-(2-chloroacetyl)piperidin-4-yl]pyrazol-4-yl]-7-oxo-6-propan-2-yl-1H-pyrazolo[1,5-a]pyrimidine-3-carbonitrile?
The InChIKey is QNDXAOCIVNZPTR-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22ClN7O2/c1-12(2)17-18(25-19-13(8-22)9-24-28(19)20(17)30)14-10-23-27(11-14)15-3-5-26(6-4-15)16(29)7-21/h9-12,15,24H,3-7H2,1-2H3.
What are the key properties of 5-[1-[1-(2-chloroacetyl)piperidin-4-yl]pyrazol-4-yl]-7-oxo-6-propan-2-yl-1H-pyrazolo[1,5-a]pyrimidine-3-carbonitrile?
5-[1-[1-(2-chloroacetyl)piperidin-4-yl]pyrazol-4-yl]-7-oxo-6-propan-2-yl-1H-pyrazolo[1,5-a]pyrimidine-3-carbonitrile has a molecular weight of 427.90 g/mol, XLogP of 2.28, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[1-[1-(2-chloroacetyl)piperidin-4-yl]pyrazol-4-yl]-7-oxo-6-propan-2-yl-1H-pyrazolo[1,5-a]pyrimidine-3-carbonitrile is sourced from PubChem (CID 133054010), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).