1-[3-(2-chlorophenyl)-1-(4-fluorophenyl)pyrazol-4-yl]-N-[(3,5-dimethyl-1H-pyrazol-4-yl)methyl]methanamine

C22H21ClFN5 — CID 26399787

IUPAC1-[3-(2-chlorophenyl)-1-(4-fluorophenyl)pyrazol-4-yl]-N-[(3,5-dimethyl-1H-pyrazol-4-yl)methyl]methanamine
SMILESCc1n[nH]c(C)c1CNCc1cn(-c2ccc(F)cc2)nc1-c1ccccc1Cl
InChIInChI=1S/C22H21ClFN5/c1-14-20(15(2)27-26-14)12-25-11-16-13-29(18-9-7-17(24)8-10-18)28-22(16)19-5-3-4-6-21(19)23/h3-10,13,25H,11-12H2,1-2H3,(H,26,27)
InChIKeyDMZMQWKKSZYRMS-UHFFFAOYSA-N
MW409.90 g/mol
LogP4.96
Rot. Bonds6

About 1-[3-(2-chlorophenyl)-1-(4-fluorophenyl)pyrazol-4-yl]-N-[(3,5-dimethyl-1H-pyrazol-4-yl)methyl]methanamine

1-[3-(2-chlorophenyl)-1-(4-fluorophenyl)pyrazol-4-yl]-N-[(3,5-dimethyl-1H-pyrazol-4-yl)methyl]methanamine (PubChem CID 26399787) has the molecular formula C22H21ClFN5 and a molecular weight of 409.90 g/mol. Its IUPAC name is 1-[3-(2-chlorophenyl)-1-(4-fluorophenyl)pyrazol-4-yl]-N-[(3,5-dimethyl-1H-pyrazol-4-yl)methyl]methanamine.

Molecular Properties

Compound Name1-[3-(2-chlorophenyl)-1-(4-fluorophenyl)pyrazol-4-yl]-N-[(3,5-dimethyl-1H-pyrazol-4-yl)methyl]methanamine
PubChem CID26399787
Molecular FormulaC22H21ClFN5
Molecular Weight409.90 g/mol
Exact Mass409.15
IUPAC Name1-[3-(2-chlorophenyl)-1-(4-fluorophenyl)pyrazol-4-yl]-N-[(3,5-dimethyl-1H-pyrazol-4-yl)methyl]methanamine
SMILESCc1n[nH]c(C)c1CNCc1cn(-c2ccc(F)cc2)nc1-c1ccccc1Cl
InChIInChI=1S/C22H21ClFN5/c1-14-20(15(2)27-26-14)12-25-11-16-13-29(18-9-7-17(24)8-10-18)28-22(16)19-5-3-4-6-21(19)23/h3-10,13,25H,11-12H2,1-2H3,(H,26,27)
InChIKeyDMZMQWKKSZYRMS-UHFFFAOYSA-N
XLogP4.96
TPSA58.53 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500409.90
LogP ≤ 54.96
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-[3-(2-chlorophenyl)-1-(4-fluorophenyl)pyrazol-4-yl]-N-[(3,5-dimethyl-1H-pyrazol-4-yl)methyl]methanamine?
The IUPAC name of 1-[3-(2-chlorophenyl)-1-(4-fluorophenyl)pyrazol-4-yl]-N-[(3,5-dimethyl-1H-pyrazol-4-yl)methyl]methanamine (CID 26399787) is 1-[3-(2-chlorophenyl)-1-(4-fluorophenyl)pyrazol-4-yl]-N-[(3,5-dimethyl-1H-pyrazol-4-yl)methyl]methanamine.
What is the SMILES notation for 1-[3-(2-chlorophenyl)-1-(4-fluorophenyl)pyrazol-4-yl]-N-[(3,5-dimethyl-1H-pyrazol-4-yl)methyl]methanamine?
The canonical SMILES for 1-[3-(2-chlorophenyl)-1-(4-fluorophenyl)pyrazol-4-yl]-N-[(3,5-dimethyl-1H-pyrazol-4-yl)methyl]methanamine is Cc1n[nH]c(C)c1CNCc1cn(-c2ccc(F)cc2)nc1-c1ccccc1Cl.
What is the InChIKey of 1-[3-(2-chlorophenyl)-1-(4-fluorophenyl)pyrazol-4-yl]-N-[(3,5-dimethyl-1H-pyrazol-4-yl)methyl]methanamine?
The InChIKey is DMZMQWKKSZYRMS-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21ClFN5/c1-14-20(15(2)27-26-14)12-25-11-16-13-29(18-9-7-17(24)8-10-18)28-22(16)19-5-3-4-6-21(19)23/h3-10,13,25H,11-12H2,1-2H3,(H,26,27).
What are the key properties of 1-[3-(2-chlorophenyl)-1-(4-fluorophenyl)pyrazol-4-yl]-N-[(3,5-dimethyl-1H-pyrazol-4-yl)methyl]methanamine?
1-[3-(2-chlorophenyl)-1-(4-fluorophenyl)pyrazol-4-yl]-N-[(3,5-dimethyl-1H-pyrazol-4-yl)methyl]methanamine has a molecular weight of 409.90 g/mol, XLogP of 4.96, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-(2-chlorophenyl)-1-(4-fluorophenyl)pyrazol-4-yl]-N-[(3,5-dimethyl-1H-pyrazol-4-yl)methyl]methanamine is sourced from PubChem (CID 26399787), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).