(4-chloropyrimidin-5-yl)-[1-(cyclohexa-1,5-dien-1-ylmethyl)pyrazol-3-yl]methanol

C15H15ClN4O — CID 123604675

IUPAC(4-chloropyrimidin-5-yl)-[1-(cyclohexa-1,5-dien-1-ylmethyl)pyrazol-3-yl]methanol
SMILESOC(c1ccn(CC2=CCCC=C2)n1)c1cncnc1Cl
InChIInChI=1S/C15H15ClN4O/c16-15-12(8-17-10-18-15)14(21)13-6-7-20(19-13)9-11-4-2-1-3-5-11/h2,4-8,10,14,21H,1,3,9H2
InChIKeyLJFDZZRCKPCJEF-UHFFFAOYSA-N
MW302.77 g/mol
LogP2.68
Rot. Bonds4

About (4-chloropyrimidin-5-yl)-[1-(cyclohexa-1,5-dien-1-ylmethyl)pyrazol-3-yl]methanol

(4-chloropyrimidin-5-yl)-[1-(cyclohexa-1,5-dien-1-ylmethyl)pyrazol-3-yl]methanol (PubChem CID 123604675) has the molecular formula C15H15ClN4O and a molecular weight of 302.77 g/mol. Its IUPAC name is (4-chloropyrimidin-5-yl)-[1-(cyclohexa-1,5-dien-1-ylmethyl)pyrazol-3-yl]methanol.

Molecular Properties

Compound Name(4-chloropyrimidin-5-yl)-[1-(cyclohexa-1,5-dien-1-ylmethyl)pyrazol-3-yl]methanol
PubChem CID123604675
Molecular FormulaC15H15ClN4O
Molecular Weight302.77 g/mol
Exact Mass302.09
IUPAC Name(4-chloropyrimidin-5-yl)-[1-(cyclohexa-1,5-dien-1-ylmethyl)pyrazol-3-yl]methanol
SMILESOC(c1ccn(CC2=CCCC=C2)n1)c1cncnc1Cl
InChIInChI=1S/C15H15ClN4O/c16-15-12(8-17-10-18-15)14(21)13-6-7-20(19-13)9-11-4-2-1-3-5-11/h2,4-8,10,14,21H,1,3,9H2
InChIKeyLJFDZZRCKPCJEF-UHFFFAOYSA-N
XLogP2.68
TPSA63.83 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.77
LogP ≤ 52.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (4-chloropyrimidin-5-yl)-[1-(cyclohexa-1,5-dien-1-ylmethyl)pyrazol-3-yl]methanol?
The IUPAC name of (4-chloropyrimidin-5-yl)-[1-(cyclohexa-1,5-dien-1-ylmethyl)pyrazol-3-yl]methanol (CID 123604675) is (4-chloropyrimidin-5-yl)-[1-(cyclohexa-1,5-dien-1-ylmethyl)pyrazol-3-yl]methanol.
What is the SMILES notation for (4-chloropyrimidin-5-yl)-[1-(cyclohexa-1,5-dien-1-ylmethyl)pyrazol-3-yl]methanol?
The canonical SMILES for (4-chloropyrimidin-5-yl)-[1-(cyclohexa-1,5-dien-1-ylmethyl)pyrazol-3-yl]methanol is OC(c1ccn(CC2=CCCC=C2)n1)c1cncnc1Cl.
What is the InChIKey of (4-chloropyrimidin-5-yl)-[1-(cyclohexa-1,5-dien-1-ylmethyl)pyrazol-3-yl]methanol?
The InChIKey is LJFDZZRCKPCJEF-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H15ClN4O/c16-15-12(8-17-10-18-15)14(21)13-6-7-20(19-13)9-11-4-2-1-3-5-11/h2,4-8,10,14,21H,1,3,9H2.
What are the key properties of (4-chloropyrimidin-5-yl)-[1-(cyclohexa-1,5-dien-1-ylmethyl)pyrazol-3-yl]methanol?
(4-chloropyrimidin-5-yl)-[1-(cyclohexa-1,5-dien-1-ylmethyl)pyrazol-3-yl]methanol has a molecular weight of 302.77 g/mol, XLogP of 2.68, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (4-chloropyrimidin-5-yl)-[1-(cyclohexa-1,5-dien-1-ylmethyl)pyrazol-3-yl]methanol is sourced from PubChem (CID 123604675), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).