3-chloro-2-N-[4-(2,6-difluoro-4-methoxyphenyl)-1,3-dimethylpyrazol-5-yl]benzene-1,2-diamine

C18H17ClF2N4O — CID 137458325

IUPAC3-chloro-2-N-[4-(2,6-difluoro-4-methoxyphenyl)-1,3-dimethylpyrazol-5-yl]benzene-1,2-diamine
SMILESCOc1cc(F)c(-c2c(C)nn(C)c2Nc2c(N)cccc2Cl)c(F)c1
InChIInChI=1S/C18H17ClF2N4O/c1-9-15(16-12(20)7-10(26-3)8-13(16)21)18(25(2)24-9)23-17-11(19)5-4-6-14(17)22/h4-8,23H,22H2,1-3H3
InChIKeyPTALDMNESKOPIC-UHFFFAOYSA-N
MW378.81 g/mol
LogP4.66
Rot. Bonds4

About 3-chloro-2-N-[4-(2,6-difluoro-4-methoxyphenyl)-1,3-dimethylpyrazol-5-yl]benzene-1,2-diamine

3-chloro-2-N-[4-(2,6-difluoro-4-methoxyphenyl)-1,3-dimethylpyrazol-5-yl]benzene-1,2-diamine (PubChem CID 137458325) has the molecular formula C18H17ClF2N4O and a molecular weight of 378.81 g/mol. Its IUPAC name is 3-chloro-2-N-[4-(2,6-difluoro-4-methoxyphenyl)-1,3-dimethylpyrazol-5-yl]benzene-1,2-diamine.

Molecular Properties

Compound Name3-chloro-2-N-[4-(2,6-difluoro-4-methoxyphenyl)-1,3-dimethylpyrazol-5-yl]benzene-1,2-diamine
PubChem CID137458325
Molecular FormulaC18H17ClF2N4O
Molecular Weight378.81 g/mol
Exact Mass378.11
IUPAC Name3-chloro-2-N-[4-(2,6-difluoro-4-methoxyphenyl)-1,3-dimethylpyrazol-5-yl]benzene-1,2-diamine
SMILESCOc1cc(F)c(-c2c(C)nn(C)c2Nc2c(N)cccc2Cl)c(F)c1
InChIInChI=1S/C18H17ClF2N4O/c1-9-15(16-12(20)7-10(26-3)8-13(16)21)18(25(2)24-9)23-17-11(19)5-4-6-14(17)22/h4-8,23H,22H2,1-3H3
InChIKeyPTALDMNESKOPIC-UHFFFAOYSA-N
XLogP4.66
TPSA65.10 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.81
LogP ≤ 54.66
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-chloro-2-N-[4-(2,6-difluoro-4-methoxyphenyl)-1,3-dimethylpyrazol-5-yl]benzene-1,2-diamine?
The IUPAC name of 3-chloro-2-N-[4-(2,6-difluoro-4-methoxyphenyl)-1,3-dimethylpyrazol-5-yl]benzene-1,2-diamine (CID 137458325) is 3-chloro-2-N-[4-(2,6-difluoro-4-methoxyphenyl)-1,3-dimethylpyrazol-5-yl]benzene-1,2-diamine.
What is the SMILES notation for 3-chloro-2-N-[4-(2,6-difluoro-4-methoxyphenyl)-1,3-dimethylpyrazol-5-yl]benzene-1,2-diamine?
The canonical SMILES for 3-chloro-2-N-[4-(2,6-difluoro-4-methoxyphenyl)-1,3-dimethylpyrazol-5-yl]benzene-1,2-diamine is COc1cc(F)c(-c2c(C)nn(C)c2Nc2c(N)cccc2Cl)c(F)c1.
What is the InChIKey of 3-chloro-2-N-[4-(2,6-difluoro-4-methoxyphenyl)-1,3-dimethylpyrazol-5-yl]benzene-1,2-diamine?
The InChIKey is PTALDMNESKOPIC-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17ClF2N4O/c1-9-15(16-12(20)7-10(26-3)8-13(16)21)18(25(2)24-9)23-17-11(19)5-4-6-14(17)22/h4-8,23H,22H2,1-3H3.
What are the key properties of 3-chloro-2-N-[4-(2,6-difluoro-4-methoxyphenyl)-1,3-dimethylpyrazol-5-yl]benzene-1,2-diamine?
3-chloro-2-N-[4-(2,6-difluoro-4-methoxyphenyl)-1,3-dimethylpyrazol-5-yl]benzene-1,2-diamine has a molecular weight of 378.81 g/mol, XLogP of 4.66, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-2-N-[4-(2,6-difluoro-4-methoxyphenyl)-1,3-dimethylpyrazol-5-yl]benzene-1,2-diamine is sourced from PubChem (CID 137458325), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).