5-[[4-(4-chloro-3-methylphenyl)pyrazol-1-yl]methyl]-1,3-dimethylpyrazole

C16H17ClN4 — CID 118864250

IUPAC5-[[4-(4-chloro-3-methylphenyl)pyrazol-1-yl]methyl]-1,3-dimethylpyrazole
SMILESCc1cc(Cn2cc(-c3ccc(Cl)c(C)c3)cn2)n(C)n1
InChIInChI=1S/C16H17ClN4/c1-11-6-13(4-5-16(11)17)14-8-18-21(9-14)10-15-7-12(2)19-20(15)3/h4-9H,10H2,1-3H3
InChIKeyNVPPRZHNQAGZNI-UHFFFAOYSA-N
MW300.79 g/mol
LogP3.60
Rot. Bonds3

About 5-[[4-(4-chloro-3-methylphenyl)pyrazol-1-yl]methyl]-1,3-dimethylpyrazole

5-[[4-(4-chloro-3-methylphenyl)pyrazol-1-yl]methyl]-1,3-dimethylpyrazole (PubChem CID 118864250) has the molecular formula C16H17ClN4 and a molecular weight of 300.79 g/mol. Its IUPAC name is 5-[[4-(4-chloro-3-methylphenyl)pyrazol-1-yl]methyl]-1,3-dimethylpyrazole.

Molecular Properties

Compound Name5-[[4-(4-chloro-3-methylphenyl)pyrazol-1-yl]methyl]-1,3-dimethylpyrazole
PubChem CID118864250
Molecular FormulaC16H17ClN4
Molecular Weight300.79 g/mol
Exact Mass300.11
IUPAC Name5-[[4-(4-chloro-3-methylphenyl)pyrazol-1-yl]methyl]-1,3-dimethylpyrazole
SMILESCc1cc(Cn2cc(-c3ccc(Cl)c(C)c3)cn2)n(C)n1
InChIInChI=1S/C16H17ClN4/c1-11-6-13(4-5-16(11)17)14-8-18-21(9-14)10-15-7-12(2)19-20(15)3/h4-9H,10H2,1-3H3
InChIKeyNVPPRZHNQAGZNI-UHFFFAOYSA-N
XLogP3.60
TPSA35.64 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.79
LogP ≤ 53.60
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 5-[[4-(4-chloro-3-methylphenyl)pyrazol-1-yl]methyl]-1,3-dimethylpyrazole?
The IUPAC name of 5-[[4-(4-chloro-3-methylphenyl)pyrazol-1-yl]methyl]-1,3-dimethylpyrazole (CID 118864250) is 5-[[4-(4-chloro-3-methylphenyl)pyrazol-1-yl]methyl]-1,3-dimethylpyrazole.
What is the SMILES notation for 5-[[4-(4-chloro-3-methylphenyl)pyrazol-1-yl]methyl]-1,3-dimethylpyrazole?
The canonical SMILES for 5-[[4-(4-chloro-3-methylphenyl)pyrazol-1-yl]methyl]-1,3-dimethylpyrazole is Cc1cc(Cn2cc(-c3ccc(Cl)c(C)c3)cn2)n(C)n1.
What is the InChIKey of 5-[[4-(4-chloro-3-methylphenyl)pyrazol-1-yl]methyl]-1,3-dimethylpyrazole?
The InChIKey is NVPPRZHNQAGZNI-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17ClN4/c1-11-6-13(4-5-16(11)17)14-8-18-21(9-14)10-15-7-12(2)19-20(15)3/h4-9H,10H2,1-3H3.
What are the key properties of 5-[[4-(4-chloro-3-methylphenyl)pyrazol-1-yl]methyl]-1,3-dimethylpyrazole?
5-[[4-(4-chloro-3-methylphenyl)pyrazol-1-yl]methyl]-1,3-dimethylpyrazole has a molecular weight of 300.79 g/mol, XLogP of 3.60, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[4-(4-chloro-3-methylphenyl)pyrazol-1-yl]methyl]-1,3-dimethylpyrazole is sourced from PubChem (CID 118864250), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).