1-N-[4-(2-chloro-4-fluorophenyl)-1,3-dimethylpyrazol-5-yl]-4-methoxybenzene-1,2-diamine

C18H18ClFN4O — CID 137458410

IUPAC1-N-[4-(2-chloro-4-fluorophenyl)-1,3-dimethylpyrazol-5-yl]-4-methoxybenzene-1,2-diamine
SMILESCOc1ccc(Nc2c(-c3ccc(F)cc3Cl)c(C)nn2C)c(N)c1
InChIInChI=1S/C18H18ClFN4O/c1-10-17(13-6-4-11(20)8-14(13)19)18(24(2)23-10)22-16-7-5-12(25-3)9-15(16)21/h4-9,22H,21H2,1-3H3
InChIKeyWCIFBEPMHAISEO-UHFFFAOYSA-N
MW360.82 g/mol
LogP4.52
Rot. Bonds4

About 1-N-[4-(2-chloro-4-fluorophenyl)-1,3-dimethylpyrazol-5-yl]-4-methoxybenzene-1,2-diamine

1-N-[4-(2-chloro-4-fluorophenyl)-1,3-dimethylpyrazol-5-yl]-4-methoxybenzene-1,2-diamine (PubChem CID 137458410) has the molecular formula C18H18ClFN4O and a molecular weight of 360.82 g/mol. Its IUPAC name is 1-N-[4-(2-chloro-4-fluorophenyl)-1,3-dimethylpyrazol-5-yl]-4-methoxybenzene-1,2-diamine.

Molecular Properties

Compound Name1-N-[4-(2-chloro-4-fluorophenyl)-1,3-dimethylpyrazol-5-yl]-4-methoxybenzene-1,2-diamine
PubChem CID137458410
Molecular FormulaC18H18ClFN4O
Molecular Weight360.82 g/mol
Exact Mass360.12
IUPAC Name1-N-[4-(2-chloro-4-fluorophenyl)-1,3-dimethylpyrazol-5-yl]-4-methoxybenzene-1,2-diamine
SMILESCOc1ccc(Nc2c(-c3ccc(F)cc3Cl)c(C)nn2C)c(N)c1
InChIInChI=1S/C18H18ClFN4O/c1-10-17(13-6-4-11(20)8-14(13)19)18(24(2)23-10)22-16-7-5-12(25-3)9-15(16)21/h4-9,22H,21H2,1-3H3
InChIKeyWCIFBEPMHAISEO-UHFFFAOYSA-N
XLogP4.52
TPSA65.10 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500360.82
LogP ≤ 54.52
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}

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Related Compounds

4-(2-chloro-4-fluorophenyl)-N-(4-methoxy-2-nitrophenyl)-1,3-dimethylpyrazol-5-amine
CID 137458665
N-(2-chloro-4-fluorophenyl)-4-(2,6-difluoro-4-methoxyphenyl)-1,3-dimethylpyrazol-5-amine
CID 66612391
3-amino-2-[[4-(2-chloro-4-fluorophenyl)-1,3-dimethylpyrazol-5-yl]amino]-5-fluorobenzoic acid
CID 142521662
N-(2-bromo-6-methylphenyl)-4-(2-chloro-4-fluorophenyl)-1,3-dimethylpyrazol-5-amine
CID 66612593
N-[2-(aminomethyl)-6-bromophenyl]-4-(2-chloro-4-fluorophenyl)-1,3-dimethylpyrazol-5-amine
CID 175380660
3-chloro-2-N-[4-(2,6-difluoro-4-methoxyphenyl)-1,3-dimethylpyrazol-5-yl]benzene-1,2-diamine
CID 137458325
4-fluoro-1-N-(4-methoxy-2-methylphenyl)benzene-1,2-diamine
CID 62868013
4-(2-chloro-4-fluorophenyl)-5-(2-chlorophenoxy)-1,3-dimethylpyrazole
CID 141279737
N-(4-chloro-2-nitrophenyl)-4-(2,6-difluoro-4-methoxyphenyl)-1,3-dimethylpyrazol-5-amine
CID 142521651
5-(2-chloro-4-fluorophenyl)-N-(2,4-dichlorophenyl)-1,3-dimethylpyrazol-4-amine
CID 66614296
1-[4-(2-chloro-4-fluorophenyl)-1,3-dimethylpyrazol-5-yl]-7-methoxybenzimidazole
CID 137458585
4-[4-(2-chloro-4-fluorophenyl)-1,3-dimethylpyrazol-5-yl]morpholine
CID 140655061

Frequently Asked Questions

What is the IUPAC name of 1-N-[4-(2-chloro-4-fluorophenyl)-1,3-dimethylpyrazol-5-yl]-4-methoxybenzene-1,2-diamine?
The IUPAC name of 1-N-[4-(2-chloro-4-fluorophenyl)-1,3-dimethylpyrazol-5-yl]-4-methoxybenzene-1,2-diamine (CID 137458410) is 1-N-[4-(2-chloro-4-fluorophenyl)-1,3-dimethylpyrazol-5-yl]-4-methoxybenzene-1,2-diamine.
What is the SMILES notation for 1-N-[4-(2-chloro-4-fluorophenyl)-1,3-dimethylpyrazol-5-yl]-4-methoxybenzene-1,2-diamine?
The canonical SMILES for 1-N-[4-(2-chloro-4-fluorophenyl)-1,3-dimethylpyrazol-5-yl]-4-methoxybenzene-1,2-diamine is COc1ccc(Nc2c(-c3ccc(F)cc3Cl)c(C)nn2C)c(N)c1.
What is the InChIKey of 1-N-[4-(2-chloro-4-fluorophenyl)-1,3-dimethylpyrazol-5-yl]-4-methoxybenzene-1,2-diamine?
The InChIKey is WCIFBEPMHAISEO-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18ClFN4O/c1-10-17(13-6-4-11(20)8-14(13)19)18(24(2)23-10)22-16-7-5-12(25-3)9-15(16)21/h4-9,22H,21H2,1-3H3.
What are the key properties of 1-N-[4-(2-chloro-4-fluorophenyl)-1,3-dimethylpyrazol-5-yl]-4-methoxybenzene-1,2-diamine?
1-N-[4-(2-chloro-4-fluorophenyl)-1,3-dimethylpyrazol-5-yl]-4-methoxybenzene-1,2-diamine has a molecular weight of 360.82 g/mol, XLogP of 4.52, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-N-[4-(2-chloro-4-fluorophenyl)-1,3-dimethylpyrazol-5-yl]-4-methoxybenzene-1,2-diamine is sourced from PubChem (CID 137458410), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).