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

C22H21ClFN5 — CID 42511666

IUPACN-[[3-(2-chlorophenyl)-1-(4-fluorophenyl)pyrazol-4-yl]methyl]-1-(1,5-dimethylpyrazol-3-yl)methanamine
SMILESCc1cc(CNCc2cn(-c3ccc(F)cc3)nc2-c2ccccc2Cl)nn1C
InChIInChI=1S/C22H21ClFN5/c1-15-11-18(26-28(15)2)13-25-12-16-14-29(19-9-7-17(24)8-10-19)27-22(16)20-5-3-4-6-21(20)23/h3-11,14,25H,12-13H2,1-2H3
InChIKeySJFNJMQVGYJFPA-UHFFFAOYSA-N
MW409.90 g/mol
LogP4.66
Rot. Bonds6

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

N-[[3-(2-chlorophenyl)-1-(4-fluorophenyl)pyrazol-4-yl]methyl]-1-(1,5-dimethylpyrazol-3-yl)methanamine (PubChem CID 42511666) has the molecular formula C22H21ClFN5 and a molecular weight of 409.90 g/mol. Its IUPAC name is N-[[3-(2-chlorophenyl)-1-(4-fluorophenyl)pyrazol-4-yl]methyl]-1-(1,5-dimethylpyrazol-3-yl)methanamine.

Molecular Properties

Compound NameN-[[3-(2-chlorophenyl)-1-(4-fluorophenyl)pyrazol-4-yl]methyl]-1-(1,5-dimethylpyrazol-3-yl)methanamine
PubChem CID42511666
Molecular FormulaC22H21ClFN5
Molecular Weight409.90 g/mol
Exact Mass409.15
IUPAC NameN-[[3-(2-chlorophenyl)-1-(4-fluorophenyl)pyrazol-4-yl]methyl]-1-(1,5-dimethylpyrazol-3-yl)methanamine
SMILESCc1cc(CNCc2cn(-c3ccc(F)cc3)nc2-c2ccccc2Cl)nn1C
InChIInChI=1S/C22H21ClFN5/c1-15-11-18(26-28(15)2)13-25-12-16-14-29(19-9-7-17(24)8-10-19)27-22(16)20-5-3-4-6-21(20)23/h3-11,14,25H,12-13H2,1-2H3
InChIKeySJFNJMQVGYJFPA-UHFFFAOYSA-N
XLogP4.66
TPSA47.67 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500409.90
LogP ≤ 54.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

1-{4-[3-(4-Fluorophenyl)-1-Methyl-1h-Pyrazol-4-Yl]pyridin-2-Yl}-N-Methylmethanamine
CID 71710904
(1R)-1-(3-chlorophenyl)-N-((1-(4-(trifluoromethyl)phenyl)-1H-pyrazol-3-yl)methyl)ethanamine
CID 44543088
N-[[3-(4-chlorophenyl)-1-phenylpyrazol-4-yl]methyl]-4-fluoroaniline
CID 70696757
4-[4-chloro-3-(difluoromethyl)phenyl]-1-(1H-pyrazol-5-ylmethyl)pyrazole
CID 118864313
N-(1-benzylpyrazol-4-yl)-2-[3-(3-chlorophenyl)pyrazol-1-yl]acetamide
CID 141484730
N-[[1-(2,4-difluorophenyl)-3-(o-tolyl)pyrazol-4-yl]methyl]-N',N'-dimethyl-ethane-1,2-diamine
CID 16187218
1-[3-(2-fluorophenyl)-1-methyl-1H-pyrazol-4-yl]-N-[4-(1H-pyrazol-1-yl)benzyl]methanamine
CID 16187528
1-(1,5-dimethyl-1H-pyrazol-4-yl)-N-{[3-(4-fluorophenyl)-1-(4-methylphenyl)-1H-pyrazol-4-yl]methyl}ethanamine
CID 16188374
N-[[3-(2-chlorophenyl)-1-(4-fluorophenyl)-4-pyrazolyl]methyl]-2-(2-pyridinyl)ethanamine
CID 16188430
N-{[3-(2-fluorophenyl)-1-methyl-1H-pyrazol-4-yl]methyl}-3-(1H-indazol-1-yl)propan-1-amine
CID 16188877
3-[2-({[3-(2-chlorophenyl)-1-(4-fluorophenyl)-1H-pyrazol-4-yl]methyl}amino)ethyl]-1,3-oxazolidin-2-one
CID 16189815
N-{[1-(2,5-dimethylphenyl)-3-phenyl-1H-pyrazol-4-yl]methyl}-3-(1H-pyrazol-1-yl)propan-1-amine
CID 16190821

Frequently Asked Questions

What is the IUPAC name of N-[[3-(2-chlorophenyl)-1-(4-fluorophenyl)pyrazol-4-yl]methyl]-1-(1,5-dimethylpyrazol-3-yl)methanamine?
The IUPAC name of N-[[3-(2-chlorophenyl)-1-(4-fluorophenyl)pyrazol-4-yl]methyl]-1-(1,5-dimethylpyrazol-3-yl)methanamine (CID 42511666) is N-[[3-(2-chlorophenyl)-1-(4-fluorophenyl)pyrazol-4-yl]methyl]-1-(1,5-dimethylpyrazol-3-yl)methanamine.
What is the SMILES notation for N-[[3-(2-chlorophenyl)-1-(4-fluorophenyl)pyrazol-4-yl]methyl]-1-(1,5-dimethylpyrazol-3-yl)methanamine?
The canonical SMILES for N-[[3-(2-chlorophenyl)-1-(4-fluorophenyl)pyrazol-4-yl]methyl]-1-(1,5-dimethylpyrazol-3-yl)methanamine is Cc1cc(CNCc2cn(-c3ccc(F)cc3)nc2-c2ccccc2Cl)nn1C.
What is the InChIKey of N-[[3-(2-chlorophenyl)-1-(4-fluorophenyl)pyrazol-4-yl]methyl]-1-(1,5-dimethylpyrazol-3-yl)methanamine?
The InChIKey is SJFNJMQVGYJFPA-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21ClFN5/c1-15-11-18(26-28(15)2)13-25-12-16-14-29(19-9-7-17(24)8-10-19)27-22(16)20-5-3-4-6-21(20)23/h3-11,14,25H,12-13H2,1-2H3.
What are the key properties of N-[[3-(2-chlorophenyl)-1-(4-fluorophenyl)pyrazol-4-yl]methyl]-1-(1,5-dimethylpyrazol-3-yl)methanamine?
N-[[3-(2-chlorophenyl)-1-(4-fluorophenyl)pyrazol-4-yl]methyl]-1-(1,5-dimethylpyrazol-3-yl)methanamine has a molecular weight of 409.90 g/mol, XLogP of 4.66, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[3-(2-chlorophenyl)-1-(4-fluorophenyl)pyrazol-4-yl]methyl]-1-(1,5-dimethylpyrazol-3-yl)methanamine is sourced from PubChem (CID 42511666), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).