1-[(4-chloro-3-methylphenyl)methyl]pyrazol-4-amine

C11H12ClN3 — CID 152953618

IUPAC1-[(4-chloro-3-methylphenyl)methyl]pyrazol-4-amine
SMILESCc1cc(Cn2cc(N)cn2)ccc1Cl
InChIInChI=1S/C11H12ClN3/c1-8-4-9(2-3-11(8)12)6-15-7-10(13)5-14-15/h2-5,7H,6,13H2,1H3
InChIKeyUPEQRXBTXPYSQO-UHFFFAOYSA-N
MW221.69 g/mol
LogP2.48
Rot. Bonds2

About 1-[(4-chloro-3-methylphenyl)methyl]pyrazol-4-amine

1-[(4-chloro-3-methylphenyl)methyl]pyrazol-4-amine (PubChem CID 152953618) has the molecular formula C11H12ClN3 and a molecular weight of 221.69 g/mol. Its IUPAC name is 1-[(4-chloro-3-methylphenyl)methyl]pyrazol-4-amine.

Molecular Properties

Compound Name1-[(4-chloro-3-methylphenyl)methyl]pyrazol-4-amine
PubChem CID152953618
Molecular FormulaC11H12ClN3
Molecular Weight221.69 g/mol
Exact Mass221.07
IUPAC Name1-[(4-chloro-3-methylphenyl)methyl]pyrazol-4-amine
SMILESCc1cc(Cn2cc(N)cn2)ccc1Cl
InChIInChI=1S/C11H12ClN3/c1-8-4-9(2-3-11(8)12)6-15-7-10(13)5-14-15/h2-5,7H,6,13H2,1H3
InChIKeyUPEQRXBTXPYSQO-UHFFFAOYSA-N
XLogP2.48
TPSA43.84 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500221.69
LogP ≤ 52.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-[(4-chloro-3-methylphenyl)methyl]pyrazol-4-amine?
The IUPAC name of 1-[(4-chloro-3-methylphenyl)methyl]pyrazol-4-amine (CID 152953618) is 1-[(4-chloro-3-methylphenyl)methyl]pyrazol-4-amine.
What is the SMILES notation for 1-[(4-chloro-3-methylphenyl)methyl]pyrazol-4-amine?
The canonical SMILES for 1-[(4-chloro-3-methylphenyl)methyl]pyrazol-4-amine is Cc1cc(Cn2cc(N)cn2)ccc1Cl.
What is the InChIKey of 1-[(4-chloro-3-methylphenyl)methyl]pyrazol-4-amine?
The InChIKey is UPEQRXBTXPYSQO-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12ClN3/c1-8-4-9(2-3-11(8)12)6-15-7-10(13)5-14-15/h2-5,7H,6,13H2,1H3.
What are the key properties of 1-[(4-chloro-3-methylphenyl)methyl]pyrazol-4-amine?
1-[(4-chloro-3-methylphenyl)methyl]pyrazol-4-amine has a molecular weight of 221.69 g/mol, XLogP of 2.48, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(4-chloro-3-methylphenyl)methyl]pyrazol-4-amine is sourced from PubChem (CID 152953618), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).