1-[4-(4-chloro-3-methylpyrazol-1-yl)phenyl]-N-methyl-N-(1H-pyrrol-2-ylmethyl)methanamine

C17H19ClN4 — CID 167888770

IUPAC1-[4-(4-chloro-3-methylpyrazol-1-yl)phenyl]-N-methyl-N-(1H-pyrrol-2-ylmethyl)methanamine
SMILESCc1nn(-c2ccc(CN(C)Cc3ccc[nH]3)cc2)cc1Cl
InChIInChI=1S/C17H19ClN4/c1-13-17(18)12-22(20-13)16-7-5-14(6-8-16)10-21(2)11-15-4-3-9-19-15/h3-9,12,19H,10-11H2,1-2H3
InChIKeyVIGDGZAWLUSIOX-UHFFFAOYSA-N
MW314.82 g/mol
LogP3.79
Rot. Bonds5

About 1-[4-(4-chloro-3-methylpyrazol-1-yl)phenyl]-N-methyl-N-(1H-pyrrol-2-ylmethyl)methanamine

1-[4-(4-chloro-3-methylpyrazol-1-yl)phenyl]-N-methyl-N-(1H-pyrrol-2-ylmethyl)methanamine (PubChem CID 167888770) has the molecular formula C17H19ClN4 and a molecular weight of 314.82 g/mol. Its IUPAC name is 1-[4-(4-chloro-3-methylpyrazol-1-yl)phenyl]-N-methyl-N-(1H-pyrrol-2-ylmethyl)methanamine.

Molecular Properties

Compound Name1-[4-(4-chloro-3-methylpyrazol-1-yl)phenyl]-N-methyl-N-(1H-pyrrol-2-ylmethyl)methanamine
PubChem CID167888770
Molecular FormulaC17H19ClN4
Molecular Weight314.82 g/mol
Exact Mass314.13
IUPAC Name1-[4-(4-chloro-3-methylpyrazol-1-yl)phenyl]-N-methyl-N-(1H-pyrrol-2-ylmethyl)methanamine
SMILESCc1nn(-c2ccc(CN(C)Cc3ccc[nH]3)cc2)cc1Cl
InChIInChI=1S/C17H19ClN4/c1-13-17(18)12-22(20-13)16-7-5-14(6-8-16)10-21(2)11-15-4-3-9-19-15/h3-9,12,19H,10-11H2,1-2H3
InChIKeyVIGDGZAWLUSIOX-UHFFFAOYSA-N
XLogP3.79
TPSA36.85 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.82
LogP ≤ 53.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-[4-(4-chloro-3-methylpyrazol-1-yl)phenyl]-N-methyl-N-(1H-pyrrol-2-ylmethyl)methanamine?
The IUPAC name of 1-[4-(4-chloro-3-methylpyrazol-1-yl)phenyl]-N-methyl-N-(1H-pyrrol-2-ylmethyl)methanamine (CID 167888770) is 1-[4-(4-chloro-3-methylpyrazol-1-yl)phenyl]-N-methyl-N-(1H-pyrrol-2-ylmethyl)methanamine.
What is the SMILES notation for 1-[4-(4-chloro-3-methylpyrazol-1-yl)phenyl]-N-methyl-N-(1H-pyrrol-2-ylmethyl)methanamine?
The canonical SMILES for 1-[4-(4-chloro-3-methylpyrazol-1-yl)phenyl]-N-methyl-N-(1H-pyrrol-2-ylmethyl)methanamine is Cc1nn(-c2ccc(CN(C)Cc3ccc[nH]3)cc2)cc1Cl.
What is the InChIKey of 1-[4-(4-chloro-3-methylpyrazol-1-yl)phenyl]-N-methyl-N-(1H-pyrrol-2-ylmethyl)methanamine?
The InChIKey is VIGDGZAWLUSIOX-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H19ClN4/c1-13-17(18)12-22(20-13)16-7-5-14(6-8-16)10-21(2)11-15-4-3-9-19-15/h3-9,12,19H,10-11H2,1-2H3.
What are the key properties of 1-[4-(4-chloro-3-methylpyrazol-1-yl)phenyl]-N-methyl-N-(1H-pyrrol-2-ylmethyl)methanamine?
1-[4-(4-chloro-3-methylpyrazol-1-yl)phenyl]-N-methyl-N-(1H-pyrrol-2-ylmethyl)methanamine has a molecular weight of 314.82 g/mol, XLogP of 3.79, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(4-chloro-3-methylpyrazol-1-yl)phenyl]-N-methyl-N-(1H-pyrrol-2-ylmethyl)methanamine is sourced from PubChem (CID 167888770), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).