4-[3-[2-chloro-7-[1-(methoxymethyl)cyclopropyl]pyrazolo[1,5-a]pyrimidin-6-yl]-2-oxopropyl]pyridine-2-carbonitrile

C20H18ClN5O2 — CID 158455877

IUPAC4-[3-[2-chloro-7-[1-(methoxymethyl)cyclopropyl]pyrazolo[1,5-a]pyrimidin-6-yl]-2-oxopropyl]pyridine-2-carbonitrile
SMILESCOCC1(c2c(CC(=O)Cc3ccnc(C#N)c3)cnc3cc(Cl)nn23)CC1
InChIInChI=1S/C20H18ClN5O2/c1-28-12-20(3-4-20)19-14(11-24-18-9-17(21)25-26(18)19)8-16(27)7-13-2-5-23-15(6-13)10-22/h2,5-6,9,11H,3-4,7-8,12H2,1H3
InChIKeyHEOFQEZTCJRFCV-UHFFFAOYSA-N
MW395.85 g/mol
LogP2.68
Rot. Bonds7

About 4-[3-[2-chloro-7-[1-(methoxymethyl)cyclopropyl]pyrazolo[1,5-a]pyrimidin-6-yl]-2-oxopropyl]pyridine-2-carbonitrile

4-[3-[2-chloro-7-[1-(methoxymethyl)cyclopropyl]pyrazolo[1,5-a]pyrimidin-6-yl]-2-oxopropyl]pyridine-2-carbonitrile (PubChem CID 158455877) has the molecular formula C20H18ClN5O2 and a molecular weight of 395.85 g/mol. Its IUPAC name is 4-[3-[2-chloro-7-[1-(methoxymethyl)cyclopropyl]pyrazolo[1,5-a]pyrimidin-6-yl]-2-oxopropyl]pyridine-2-carbonitrile.

Molecular Properties

Compound Name4-[3-[2-chloro-7-[1-(methoxymethyl)cyclopropyl]pyrazolo[1,5-a]pyrimidin-6-yl]-2-oxopropyl]pyridine-2-carbonitrile
PubChem CID158455877
Molecular FormulaC20H18ClN5O2
Molecular Weight395.85 g/mol
Exact Mass395.11
IUPAC Name4-[3-[2-chloro-7-[1-(methoxymethyl)cyclopropyl]pyrazolo[1,5-a]pyrimidin-6-yl]-2-oxopropyl]pyridine-2-carbonitrile
SMILESCOCC1(c2c(CC(=O)Cc3ccnc(C#N)c3)cnc3cc(Cl)nn23)CC1
InChIInChI=1S/C20H18ClN5O2/c1-28-12-20(3-4-20)19-14(11-24-18-9-17(21)25-26(18)19)8-16(27)7-13-2-5-23-15(6-13)10-22/h2,5-6,9,11H,3-4,7-8,12H2,1H3
InChIKeyHEOFQEZTCJRFCV-UHFFFAOYSA-N
XLogP2.68
TPSA93.17 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.85
LogP ≤ 52.68
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Related Compounds

Ethyl 2-[3-(4-chlorophenyl)pyrazolo[1,5-a]pyrimidin-7-yl]-2-methyl-3-phenylpropanoate
CID 66963512
Ethyl 2-benzyl-2-[3-(4-chlorophenyl)pyrazolo[1,5-a]pyrimidin-7-yl]pentanoate
CID 66963969
2-Methoxyethyl 2-[3-(4-chlorophenyl)pyrazolo[1,5-a]pyrimidin-7-yl]-2-methyl-3-phenylpropanoate
CID 66963996
Ethyl 2-[3-(4-chlorophenyl)pyrazolo[1,5-a]pyrimidin-7-yl]-2,4-dimethylpentanoate
CID 66964044
Ethyl 2-[3-(2-chlorophenyl)pyrazolo[1,5-a]pyrimidin-7-yl]-2-methyl-3-phenylpropanoate
CID 66964068
Ethyl 2-[3-(4-chlorophenyl)pyrazolo[1,5-a]pyrimidin-7-yl]-2-methyl-3-pyridin-3-ylpropanoate
CID 66964159
Ethyl 2-[3-(4-chlorophenyl)pyrazolo[1,5-a]pyrimidin-7-yl]-2-methyl-3-(3-methylphenyl)propanoate
CID 66964599
Ethyl 2-[3-(4-chlorophenyl)pyrazolo[1,5-a]pyrimidin-7-yl]-2-methyl-3-(4-methylphenyl)propanoate
CID 66964600
Ethyl 2-[3-(4-chlorophenyl)pyrazolo[1,5-a]pyrimidin-7-yl]-2-methyl-3-(2-methylphenyl)propanoate
CID 66964662
Ethyl 2-[3-(3-chlorophenyl)pyrazolo[1,5-a]pyrimidin-7-yl]-2-methyl-3-phenylpropanoate
CID 66964756
Ethyl 2-[3-(4-chlorophenyl)pyrazolo[1,5-a]pyrimidin-7-yl]-2-methyl-3-(oxan-4-yl)propanoate
CID 66964852
ethyl (2R)-2-[3-(4-chlorophenyl)pyrazolo[1,5-a]pyrimidin-7-yl]-2-methyl-3-phenylpropanoate
CID 70796891

Frequently Asked Questions

What is the IUPAC name of 4-[3-[2-chloro-7-[1-(methoxymethyl)cyclopropyl]pyrazolo[1,5-a]pyrimidin-6-yl]-2-oxopropyl]pyridine-2-carbonitrile?
The IUPAC name of 4-[3-[2-chloro-7-[1-(methoxymethyl)cyclopropyl]pyrazolo[1,5-a]pyrimidin-6-yl]-2-oxopropyl]pyridine-2-carbonitrile (CID 158455877) is 4-[3-[2-chloro-7-[1-(methoxymethyl)cyclopropyl]pyrazolo[1,5-a]pyrimidin-6-yl]-2-oxopropyl]pyridine-2-carbonitrile.
What is the SMILES notation for 4-[3-[2-chloro-7-[1-(methoxymethyl)cyclopropyl]pyrazolo[1,5-a]pyrimidin-6-yl]-2-oxopropyl]pyridine-2-carbonitrile?
The canonical SMILES for 4-[3-[2-chloro-7-[1-(methoxymethyl)cyclopropyl]pyrazolo[1,5-a]pyrimidin-6-yl]-2-oxopropyl]pyridine-2-carbonitrile is COCC1(c2c(CC(=O)Cc3ccnc(C#N)c3)cnc3cc(Cl)nn23)CC1.
What is the InChIKey of 4-[3-[2-chloro-7-[1-(methoxymethyl)cyclopropyl]pyrazolo[1,5-a]pyrimidin-6-yl]-2-oxopropyl]pyridine-2-carbonitrile?
The InChIKey is HEOFQEZTCJRFCV-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H18ClN5O2/c1-28-12-20(3-4-20)19-14(11-24-18-9-17(21)25-26(18)19)8-16(27)7-13-2-5-23-15(6-13)10-22/h2,5-6,9,11H,3-4,7-8,12H2,1H3.
What are the key properties of 4-[3-[2-chloro-7-[1-(methoxymethyl)cyclopropyl]pyrazolo[1,5-a]pyrimidin-6-yl]-2-oxopropyl]pyridine-2-carbonitrile?
4-[3-[2-chloro-7-[1-(methoxymethyl)cyclopropyl]pyrazolo[1,5-a]pyrimidin-6-yl]-2-oxopropyl]pyridine-2-carbonitrile has a molecular weight of 395.85 g/mol, XLogP of 2.68, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-[2-chloro-7-[1-(methoxymethyl)cyclopropyl]pyrazolo[1,5-a]pyrimidin-6-yl]-2-oxopropyl]pyridine-2-carbonitrile is sourced from PubChem (CID 158455877), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).