4-N-[3-(3-chlorophenyl)pyrazolo[1,5-a]pyrimidin-5-yl]cyclohexane-1,4-diamine

C18H20ClN5 — CID 66598062

IUPAC4-N-[3-(3-chlorophenyl)pyrazolo[1,5-a]pyrimidin-5-yl]cyclohexane-1,4-diamine
SMILESNC1CCC(Nc2ccn3ncc(-c4cccc(Cl)c4)c3n2)CC1
InChIInChI=1S/C18H20ClN5/c19-13-3-1-2-12(10-13)16-11-21-24-9-8-17(23-18(16)24)22-15-6-4-14(20)5-7-15/h1-3,8-11,14-15H,4-7,20H2,(H,22,23)
InChIKeyQLPGKDRTCLALRP-UHFFFAOYSA-N
MW341.85 g/mol
LogP3.73
Rot. Bonds3

About 4-N-[3-(3-chlorophenyl)pyrazolo[1,5-a]pyrimidin-5-yl]cyclohexane-1,4-diamine

4-N-[3-(3-chlorophenyl)pyrazolo[1,5-a]pyrimidin-5-yl]cyclohexane-1,4-diamine (PubChem CID 66598062) has the molecular formula C18H20ClN5 and a molecular weight of 341.85 g/mol. Its IUPAC name is 4-N-[3-(3-chlorophenyl)pyrazolo[1,5-a]pyrimidin-5-yl]cyclohexane-1,4-diamine.

Molecular Properties

Compound Name4-N-[3-(3-chlorophenyl)pyrazolo[1,5-a]pyrimidin-5-yl]cyclohexane-1,4-diamine
PubChem CID66598062
Molecular FormulaC18H20ClN5
Molecular Weight341.85 g/mol
Exact Mass341.14
IUPAC Name4-N-[3-(3-chlorophenyl)pyrazolo[1,5-a]pyrimidin-5-yl]cyclohexane-1,4-diamine
SMILESNC1CCC(Nc2ccn3ncc(-c4cccc(Cl)c4)c3n2)CC1
InChIInChI=1S/C18H20ClN5/c19-13-3-1-2-12(10-13)16-11-21-24-9-8-17(23-18(16)24)22-15-6-4-14(20)5-7-15/h1-3,8-11,14-15H,4-7,20H2,(H,22,23)
InChIKeyQLPGKDRTCLALRP-UHFFFAOYSA-N
XLogP3.73
TPSA68.24 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500341.85
LogP ≤ 53.73
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-N-[3-(3-chlorophenyl)pyrazolo[1,5-a]pyrimidin-5-yl]cyclohexane-1,4-diamine?
The IUPAC name of 4-N-[3-(3-chlorophenyl)pyrazolo[1,5-a]pyrimidin-5-yl]cyclohexane-1,4-diamine (CID 66598062) is 4-N-[3-(3-chlorophenyl)pyrazolo[1,5-a]pyrimidin-5-yl]cyclohexane-1,4-diamine.
What is the SMILES notation for 4-N-[3-(3-chlorophenyl)pyrazolo[1,5-a]pyrimidin-5-yl]cyclohexane-1,4-diamine?
The canonical SMILES for 4-N-[3-(3-chlorophenyl)pyrazolo[1,5-a]pyrimidin-5-yl]cyclohexane-1,4-diamine is NC1CCC(Nc2ccn3ncc(-c4cccc(Cl)c4)c3n2)CC1.
What is the InChIKey of 4-N-[3-(3-chlorophenyl)pyrazolo[1,5-a]pyrimidin-5-yl]cyclohexane-1,4-diamine?
The InChIKey is QLPGKDRTCLALRP-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H20ClN5/c19-13-3-1-2-12(10-13)16-11-21-24-9-8-17(23-18(16)24)22-15-6-4-14(20)5-7-15/h1-3,8-11,14-15H,4-7,20H2,(H,22,23).
What are the key properties of 4-N-[3-(3-chlorophenyl)pyrazolo[1,5-a]pyrimidin-5-yl]cyclohexane-1,4-diamine?
4-N-[3-(3-chlorophenyl)pyrazolo[1,5-a]pyrimidin-5-yl]cyclohexane-1,4-diamine has a molecular weight of 341.85 g/mol, XLogP of 3.73, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-N-[3-(3-chlorophenyl)pyrazolo[1,5-a]pyrimidin-5-yl]cyclohexane-1,4-diamine is sourced from PubChem (CID 66598062), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).