N-[2-(aminomethyl)-6-bromophenyl]-4-(2-chloro-4-fluorophenyl)-1,3-dimethylpyrazol-5-amine

C18H17BrClFN4 — CID 175380660

IUPACN-[2-(aminomethyl)-6-bromophenyl]-4-(2-chloro-4-fluorophenyl)-1,3-dimethylpyrazol-5-amine
SMILESCc1nn(C)c(Nc2c(Br)cccc2CN)c1-c1ccc(F)cc1Cl
InChIInChI=1S/C18H17BrClFN4/c1-10-16(13-7-6-12(21)8-15(13)20)18(25(2)24-10)23-17-11(9-22)4-3-5-14(17)19/h3-8,23H,9,22H2,1-2H3
InChIKeyQDWWBGCROMPLLW-UHFFFAOYSA-N
MW423.72 g/mol
LogP5.15
Rot. Bonds4

About N-[2-(aminomethyl)-6-bromophenyl]-4-(2-chloro-4-fluorophenyl)-1,3-dimethylpyrazol-5-amine

N-[2-(aminomethyl)-6-bromophenyl]-4-(2-chloro-4-fluorophenyl)-1,3-dimethylpyrazol-5-amine (PubChem CID 175380660) has the molecular formula C18H17BrClFN4 and a molecular weight of 423.72 g/mol. Its IUPAC name is N-[2-(aminomethyl)-6-bromophenyl]-4-(2-chloro-4-fluorophenyl)-1,3-dimethylpyrazol-5-amine.

Molecular Properties

Compound NameN-[2-(aminomethyl)-6-bromophenyl]-4-(2-chloro-4-fluorophenyl)-1,3-dimethylpyrazol-5-amine
PubChem CID175380660
Molecular FormulaC18H17BrClFN4
Molecular Weight423.72 g/mol
Exact Mass422.03
IUPAC NameN-[2-(aminomethyl)-6-bromophenyl]-4-(2-chloro-4-fluorophenyl)-1,3-dimethylpyrazol-5-amine
SMILESCc1nn(C)c(Nc2c(Br)cccc2CN)c1-c1ccc(F)cc1Cl
InChIInChI=1S/C18H17BrClFN4/c1-10-16(13-7-6-12(21)8-15(13)20)18(25(2)24-10)23-17-11(9-22)4-3-5-14(17)19/h3-8,23H,9,22H2,1-2H3
InChIKeyQDWWBGCROMPLLW-UHFFFAOYSA-N
XLogP5.15
TPSA55.87 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500423.72
LogP ≤ 55.15
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

N-(2-bromo-6-methylphenyl)-4-(2-chloro-4-fluorophenyl)-1,3-dimethylpyrazol-5-amine
CID 66612593
N-(2-bromo-6-methylphenyl)-4-(2,4-difluorophenyl)-1,3-dimethylpyrazol-5-amine
CID 66613240
3-amino-2-[[4-(2-chloro-4-fluorophenyl)-1,3-dimethylpyrazol-5-yl]amino]-5-fluorobenzoic acid
CID 142521662
N-(2-bromo-6-fluoro-4-methylphenyl)-4-(2-bromo-4-fluorophenyl)-1,3-dimethylpyrazol-5-amine
CID 118467866
1-N-[4-(2-chloro-4-fluorophenyl)-1,3-dimethylpyrazol-5-yl]-4-methoxybenzene-1,2-diamine
CID 137458410
4-(2-chloro-4-fluorophenyl)-N-(4-methoxy-2-nitrophenyl)-1,3-dimethylpyrazol-5-amine
CID 137458665
4-[4-(2-chloro-4-fluorophenyl)-1,3-dimethylpyrazol-5-yl]morpholine
CID 140655061
4-(2-chloro-4-fluorophenyl)-5-(2-chlorophenoxy)-1,3-dimethylpyrazole
CID 141279737
5-[bromo-(2,4-difluorophenyl)methyl]-4-(2-chloro-4-fluorophenyl)-1,3-dimethylpyrazole
CID 66765584
5-N-(2,6-dichlorophenyl)-1,3-dimethylpyrazole-4,5-diamine
CID 65469847
3-chloro-4-(2-chloro-4-fluorophenyl)-N-(2,4-difluoro-6-nitrophenyl)-1-methylpyrazol-5-amine
CID 137443044
3-chloro-2-N-[4-(2,6-difluoro-4-methoxyphenyl)-1,3-dimethylpyrazol-5-yl]benzene-1,2-diamine
CID 137458325

Frequently Asked Questions

What is the IUPAC name of N-[2-(aminomethyl)-6-bromophenyl]-4-(2-chloro-4-fluorophenyl)-1,3-dimethylpyrazol-5-amine?
The IUPAC name of N-[2-(aminomethyl)-6-bromophenyl]-4-(2-chloro-4-fluorophenyl)-1,3-dimethylpyrazol-5-amine (CID 175380660) is N-[2-(aminomethyl)-6-bromophenyl]-4-(2-chloro-4-fluorophenyl)-1,3-dimethylpyrazol-5-amine.
What is the SMILES notation for N-[2-(aminomethyl)-6-bromophenyl]-4-(2-chloro-4-fluorophenyl)-1,3-dimethylpyrazol-5-amine?
The canonical SMILES for N-[2-(aminomethyl)-6-bromophenyl]-4-(2-chloro-4-fluorophenyl)-1,3-dimethylpyrazol-5-amine is Cc1nn(C)c(Nc2c(Br)cccc2CN)c1-c1ccc(F)cc1Cl.
What is the InChIKey of N-[2-(aminomethyl)-6-bromophenyl]-4-(2-chloro-4-fluorophenyl)-1,3-dimethylpyrazol-5-amine?
The InChIKey is QDWWBGCROMPLLW-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17BrClFN4/c1-10-16(13-7-6-12(21)8-15(13)20)18(25(2)24-10)23-17-11(9-22)4-3-5-14(17)19/h3-8,23H,9,22H2,1-2H3.
What are the key properties of N-[2-(aminomethyl)-6-bromophenyl]-4-(2-chloro-4-fluorophenyl)-1,3-dimethylpyrazol-5-amine?
N-[2-(aminomethyl)-6-bromophenyl]-4-(2-chloro-4-fluorophenyl)-1,3-dimethylpyrazol-5-amine has a molecular weight of 423.72 g/mol, XLogP of 5.15, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(aminomethyl)-6-bromophenyl]-4-(2-chloro-4-fluorophenyl)-1,3-dimethylpyrazol-5-amine is sourced from PubChem (CID 175380660), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).