[4-(3-chloro-5-methylpyrazol-1-yl)phenyl]methanamine;[4-(5-chloro-3-methylpyrazol-1-yl)phenyl]methanamine

C22H24Cl2N6 — CID 161193929

IUPAC[4-(3-chloro-5-methylpyrazol-1-yl)phenyl]methanamine;[4-(5-chloro-3-methylpyrazol-1-yl)phenyl]methanamine
SMILESCc1cc(Cl)n(-c2ccc(CN)cc2)n1.Cc1cc(Cl)nn1-c1ccc(CN)cc1
InChIInChI=1S/2C11H12ClN3/c1-8-6-11(12)14-15(8)10-4-2-9(7-13)3-5-10;1-8-6-11(12)15(14-8)10-4-2-9(7-13)3-5-10/h2*2-6H,7,13H2,1H3
InChIKeyUUCBVNMMLDHALD-UHFFFAOYSA-N
MW443.38 g/mol
LogP4.59
Rot. Bonds4

About [4-(3-chloro-5-methylpyrazol-1-yl)phenyl]methanamine;[4-(5-chloro-3-methylpyrazol-1-yl)phenyl]methanamine

[4-(3-chloro-5-methylpyrazol-1-yl)phenyl]methanamine;[4-(5-chloro-3-methylpyrazol-1-yl)phenyl]methanamine (PubChem CID 161193929) has the molecular formula C22H24Cl2N6 and a molecular weight of 443.38 g/mol. Its IUPAC name is [4-(3-chloro-5-methylpyrazol-1-yl)phenyl]methanamine;[4-(5-chloro-3-methylpyrazol-1-yl)phenyl]methanamine.

Molecular Properties

Compound Name[4-(3-chloro-5-methylpyrazol-1-yl)phenyl]methanamine;[4-(5-chloro-3-methylpyrazol-1-yl)phenyl]methanamine
PubChem CID161193929
Molecular FormulaC22H24Cl2N6
Molecular Weight443.38 g/mol
Exact Mass442.14
IUPAC Name[4-(3-chloro-5-methylpyrazol-1-yl)phenyl]methanamine;[4-(5-chloro-3-methylpyrazol-1-yl)phenyl]methanamine
SMILESCc1cc(Cl)n(-c2ccc(CN)cc2)n1.Cc1cc(Cl)nn1-c1ccc(CN)cc1
InChIInChI=1S/2C11H12ClN3/c1-8-6-11(12)14-15(8)10-4-2-9(7-13)3-5-10;1-8-6-11(12)15(14-8)10-4-2-9(7-13)3-5-10/h2*2-6H,7,13H2,1H3
InChIKeyUUCBVNMMLDHALD-UHFFFAOYSA-N
XLogP4.59
TPSA87.68 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500443.38
LogP ≤ 54.59
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of [4-(3-chloro-5-methylpyrazol-1-yl)phenyl]methanamine;[4-(5-chloro-3-methylpyrazol-1-yl)phenyl]methanamine?
The IUPAC name of [4-(3-chloro-5-methylpyrazol-1-yl)phenyl]methanamine;[4-(5-chloro-3-methylpyrazol-1-yl)phenyl]methanamine (CID 161193929) is [4-(3-chloro-5-methylpyrazol-1-yl)phenyl]methanamine;[4-(5-chloro-3-methylpyrazol-1-yl)phenyl]methanamine.
What is the SMILES notation for [4-(3-chloro-5-methylpyrazol-1-yl)phenyl]methanamine;[4-(5-chloro-3-methylpyrazol-1-yl)phenyl]methanamine?
The canonical SMILES for [4-(3-chloro-5-methylpyrazol-1-yl)phenyl]methanamine;[4-(5-chloro-3-methylpyrazol-1-yl)phenyl]methanamine is Cc1cc(Cl)n(-c2ccc(CN)cc2)n1.Cc1cc(Cl)nn1-c1ccc(CN)cc1.
What is the InChIKey of [4-(3-chloro-5-methylpyrazol-1-yl)phenyl]methanamine;[4-(5-chloro-3-methylpyrazol-1-yl)phenyl]methanamine?
The InChIKey is UUCBVNMMLDHALD-UHFFFAOYSA-N. The full InChI is InChI=1S/2C11H12ClN3/c1-8-6-11(12)14-15(8)10-4-2-9(7-13)3-5-10;1-8-6-11(12)15(14-8)10-4-2-9(7-13)3-5-10/h2*2-6H,7,13H2,1H3.
What are the key properties of [4-(3-chloro-5-methylpyrazol-1-yl)phenyl]methanamine;[4-(5-chloro-3-methylpyrazol-1-yl)phenyl]methanamine?
[4-(3-chloro-5-methylpyrazol-1-yl)phenyl]methanamine;[4-(5-chloro-3-methylpyrazol-1-yl)phenyl]methanamine has a molecular weight of 443.38 g/mol, XLogP of 4.59, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(3-chloro-5-methylpyrazol-1-yl)phenyl]methanamine;[4-(5-chloro-3-methylpyrazol-1-yl)phenyl]methanamine is sourced from PubChem (CID 161193929), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).