N-[(3,5-dimethyl-1H-pyrazol-4-yl)methyl]-3-fluoro-5-methylaniline

C13H16FN3 — CID 79054856

IUPACN-[(3,5-dimethyl-1H-pyrazol-4-yl)methyl]-3-fluoro-5-methylaniline
SMILESCc1cc(F)cc(NCc2c(C)n[nH]c2C)c1
InChIInChI=1S/C13H16FN3/c1-8-4-11(14)6-12(5-8)15-7-13-9(2)16-17-10(13)3/h4-6,15H,7H2,1-3H3,(H,16,17)
InChIKeyTUUJYVVGYYCVRY-UHFFFAOYSA-N
MW233.29 g/mol
LogP3.09
Rot. Bonds3

About N-[(3,5-dimethyl-1H-pyrazol-4-yl)methyl]-3-fluoro-5-methylaniline

N-[(3,5-dimethyl-1H-pyrazol-4-yl)methyl]-3-fluoro-5-methylaniline (PubChem CID 79054856) has the molecular formula C13H16FN3 and a molecular weight of 233.29 g/mol. Its IUPAC name is N-[(3,5-dimethyl-1H-pyrazol-4-yl)methyl]-3-fluoro-5-methylaniline.

Molecular Properties

Compound NameN-[(3,5-dimethyl-1H-pyrazol-4-yl)methyl]-3-fluoro-5-methylaniline
PubChem CID79054856
Molecular FormulaC13H16FN3
Molecular Weight233.29 g/mol
Exact Mass233.13
IUPAC NameN-[(3,5-dimethyl-1H-pyrazol-4-yl)methyl]-3-fluoro-5-methylaniline
SMILESCc1cc(F)cc(NCc2c(C)n[nH]c2C)c1
InChIInChI=1S/C13H16FN3/c1-8-4-11(14)6-12(5-8)15-7-13-9(2)16-17-10(13)3/h4-6,15H,7H2,1-3H3,(H,16,17)
InChIKeyTUUJYVVGYYCVRY-UHFFFAOYSA-N
XLogP3.09
TPSA40.71 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500233.29
LogP ≤ 53.09
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

4-bromo-N-[(3,5-dimethyl-1H-pyrazol-4-yl)methyl]-2,6-difluoroaniline
CID 65467560
N-[(3,5-dimethyl-1H-pyrazol-4-yl)methyl]-3,4-dimethylaniline
CID 43644839
N-[(3,5-dimethyl-1H-pyrazol-4-yl)methyl]-2,3,5,6-tetrafluoroaniline
CID 107643733
N-[(3,5-dimethyl-1H-pyrazol-4-yl)methyl]-4-(trifluoromethyl)aniline
CID 43644801
3-fluoro-5-methyl-N-(1H-pyrazol-5-ylmethyl)aniline
CID 79054690
4-(difluoromethylsulfonyl)-N-[(3,5-dimethyl-1H-pyrazol-4-yl)methyl]aniline
CID 43683897
N-[(3,5-dimethyl-1H-pyrazol-4-yl)methyl]-3,4-dihydro-2H-1,5-benzodioxepin-7-amine
CID 43644780
5-[(3,5-dimethyl-1H-pyrazol-4-yl)methylamino]-1,3-dihydrobenzimidazol-2-one
CID 43644891
N-[(3,5-dimethyl-1H-pyrazol-4-yl)methyl]-4-(trifluoromethoxy)aniline
CID 43644812
4-(difluoromethoxy)-N-[(3,5-dimethyl-1H-pyrazol-4-yl)methyl]aniline
CID 43644895
N-(3-fluoro-5-methylphenyl)-3,5-dimethyl-1H-pyrazole-4-sulfonamide
CID 79049840
5-[4-[(3,5-dimethyl-1H-pyrazol-4-yl)methylamino]phenyl]-1,2-dihydropyrazol-3-one
CID 43709019

Frequently Asked Questions

What is the IUPAC name of N-[(3,5-dimethyl-1H-pyrazol-4-yl)methyl]-3-fluoro-5-methylaniline?
The IUPAC name of N-[(3,5-dimethyl-1H-pyrazol-4-yl)methyl]-3-fluoro-5-methylaniline (CID 79054856) is N-[(3,5-dimethyl-1H-pyrazol-4-yl)methyl]-3-fluoro-5-methylaniline.
What is the SMILES notation for N-[(3,5-dimethyl-1H-pyrazol-4-yl)methyl]-3-fluoro-5-methylaniline?
The canonical SMILES for N-[(3,5-dimethyl-1H-pyrazol-4-yl)methyl]-3-fluoro-5-methylaniline is Cc1cc(F)cc(NCc2c(C)n[nH]c2C)c1.
What is the InChIKey of N-[(3,5-dimethyl-1H-pyrazol-4-yl)methyl]-3-fluoro-5-methylaniline?
The InChIKey is TUUJYVVGYYCVRY-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16FN3/c1-8-4-11(14)6-12(5-8)15-7-13-9(2)16-17-10(13)3/h4-6,15H,7H2,1-3H3,(H,16,17).
What are the key properties of N-[(3,5-dimethyl-1H-pyrazol-4-yl)methyl]-3-fluoro-5-methylaniline?
N-[(3,5-dimethyl-1H-pyrazol-4-yl)methyl]-3-fluoro-5-methylaniline has a molecular weight of 233.29 g/mol, XLogP of 3.09, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3,5-dimethyl-1H-pyrazol-4-yl)methyl]-3-fluoro-5-methylaniline is sourced from PubChem (CID 79054856), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).