azepan-1-yl-[6-(2-chloroethyl)pyrazolo[1,5-a]pyrimidin-2-yl]methanone

C15H19ClN4O — CID 567052

IUPACazepan-1-yl-[6-(2-chloroethyl)pyrazolo[1,5-a]pyrimidin-2-yl]methanone
SMILESO=C(c1cc2ncc(CCCl)cn2n1)N1CCCCCC1
InChIInChI=1S/C15H19ClN4O/c16-6-5-12-10-17-14-9-13(18-20(14)11-12)15(21)19-7-3-1-2-4-8-19/h9-11H,1-8H2
InChIKeyCVNXOFJPQYVSTQ-UHFFFAOYSA-N
MW306.80 g/mol
LogP2.53
Rot. Bonds3

About azepan-1-yl-[6-(2-chloroethyl)pyrazolo[1,5-a]pyrimidin-2-yl]methanone

azepan-1-yl-[6-(2-chloroethyl)pyrazolo[1,5-a]pyrimidin-2-yl]methanone (PubChem CID 567052) has the molecular formula C15H19ClN4O and a molecular weight of 306.80 g/mol. Its IUPAC name is azepan-1-yl-[6-(2-chloroethyl)pyrazolo[1,5-a]pyrimidin-2-yl]methanone.

Molecular Properties

Compound Nameazepan-1-yl-[6-(2-chloroethyl)pyrazolo[1,5-a]pyrimidin-2-yl]methanone
PubChem CID567052
Molecular FormulaC15H19ClN4O
Molecular Weight306.80 g/mol
Exact Mass306.12
IUPAC Nameazepan-1-yl-[6-(2-chloroethyl)pyrazolo[1,5-a]pyrimidin-2-yl]methanone
SMILESO=C(c1cc2ncc(CCCl)cn2n1)N1CCCCCC1
InChIInChI=1S/C15H19ClN4O/c16-6-5-12-10-17-14-9-13(18-20(14)11-12)15(21)19-7-3-1-2-4-8-19/h9-11H,1-8H2
InChIKeyCVNXOFJPQYVSTQ-UHFFFAOYSA-N
XLogP2.53
TPSA50.50 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.80
LogP ≤ 52.53
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

6-(2-Chloroethyl)-2-[(2,6-dimethyl-1-piperidinyl)carbonyl]pyrazolo[1,5-a]pyrimidine
CID 4986508
(6-Bromopyrazolo[1,5-a]pyrimidin-2-yl)-piperidin-1-ylmethanone
CID 2842282
3-Chloro-2-[(2-ethyl-1-piperidinyl)carbonyl]pyrazolo[1,5-a]pyrimidine
CID 2982117
(2-Methylpyrimidin-4-yl)-[4-[(1-propan-2-ylpyrazol-4-yl)methyl]-1,4-diazepan-1-yl]methanone
CID 53568140
(6-Bromopyrazolo[1,5-a]pyrimidin-2-yl)(2-ethylpiperidin-1-yl)methanone
CID 2981648
1-[4-(2-Methylpyrazolo[1,5-a]pyrimidine-6-carbonyl)-1,4-diazepan-1-yl]ethanone
CID 134794560
3-chloro-N-[(1-ethyl-3,5-dimethyl-1H-pyrazol-4-yl)methyl]-N-methylpyrazolo[1,5-a]pyrimidine-2-carboxamide
CID 5253569
(3-chloro-6-methylpyrazolo[1,5-a]pyrimidin-2-yl)-[(2S)-2-propyl-2,5-dihydropyrrol-1-yl]methanone
CID 99928205
(4-Ethylpiperidin-1-yl)-pyrazolo[1,5-a]pyrimidin-5-ylmethanone
CID 126834528
(3,3-Diethylpyrrolidin-1-yl)-pyrazolo[1,5-a]pyrimidin-2-ylmethanone
CID 138001081
[(3S)-3-(2-methylpropyl)pyrrolidin-1-yl]-pyrazolo[1,5-a]pyrimidin-2-ylmethanone
CID 164632532
(6-chloropyrazolo[1,5-a]pyrimidin-2-yl)-[5-ethenyl-4-[3-[(Z)-1-fluoroethenyliminomethyl]buta-1,3-dien-2-yl]-6-methyl-3,6-dihydro-2H-pyridin-1-yl]methanone
CID 143619290

Frequently Asked Questions

What is the IUPAC name of azepan-1-yl-[6-(2-chloroethyl)pyrazolo[1,5-a]pyrimidin-2-yl]methanone?
The IUPAC name of azepan-1-yl-[6-(2-chloroethyl)pyrazolo[1,5-a]pyrimidin-2-yl]methanone (CID 567052) is azepan-1-yl-[6-(2-chloroethyl)pyrazolo[1,5-a]pyrimidin-2-yl]methanone.
What is the SMILES notation for azepan-1-yl-[6-(2-chloroethyl)pyrazolo[1,5-a]pyrimidin-2-yl]methanone?
The canonical SMILES for azepan-1-yl-[6-(2-chloroethyl)pyrazolo[1,5-a]pyrimidin-2-yl]methanone is O=C(c1cc2ncc(CCCl)cn2n1)N1CCCCCC1.
What is the InChIKey of azepan-1-yl-[6-(2-chloroethyl)pyrazolo[1,5-a]pyrimidin-2-yl]methanone?
The InChIKey is CVNXOFJPQYVSTQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H19ClN4O/c16-6-5-12-10-17-14-9-13(18-20(14)11-12)15(21)19-7-3-1-2-4-8-19/h9-11H,1-8H2.
What are the key properties of azepan-1-yl-[6-(2-chloroethyl)pyrazolo[1,5-a]pyrimidin-2-yl]methanone?
azepan-1-yl-[6-(2-chloroethyl)pyrazolo[1,5-a]pyrimidin-2-yl]methanone has a molecular weight of 306.80 g/mol, XLogP of 2.53, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for azepan-1-yl-[6-(2-chloroethyl)pyrazolo[1,5-a]pyrimidin-2-yl]methanone is sourced from PubChem (CID 567052), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).