methyl 4-[(3,5-dimethyl-1H-pyrazol-4-yl)methylamino]benzoate

C14H17N3O2 — CID 43645040

IUPACmethyl 4-[(3,5-dimethyl-1H-pyrazol-4-yl)methylamino]benzoate
SMILESCOC(=O)c1ccc(NCc2c(C)n[nH]c2C)cc1
InChIInChI=1S/C14H17N3O2/c1-9-13(10(2)17-16-9)8-15-12-6-4-11(5-7-12)14(18)19-3/h4-7,15H,8H2,1-3H3,(H,16,17)
InChIKeyXEKXNASCWXVSOJ-UHFFFAOYSA-N
MW259.31 g/mol
LogP2.43
Rot. Bonds4

About methyl 4-[(3,5-dimethyl-1H-pyrazol-4-yl)methylamino]benzoate

methyl 4-[(3,5-dimethyl-1H-pyrazol-4-yl)methylamino]benzoate (PubChem CID 43645040) has the molecular formula C14H17N3O2 and a molecular weight of 259.31 g/mol. Its IUPAC name is methyl 4-[(3,5-dimethyl-1H-pyrazol-4-yl)methylamino]benzoate.

Molecular Properties

Compound Namemethyl 4-[(3,5-dimethyl-1H-pyrazol-4-yl)methylamino]benzoate
PubChem CID43645040
Molecular FormulaC14H17N3O2
Molecular Weight259.31 g/mol
Exact Mass259.13
IUPAC Namemethyl 4-[(3,5-dimethyl-1H-pyrazol-4-yl)methylamino]benzoate
SMILESCOC(=O)c1ccc(NCc2c(C)n[nH]c2C)cc1
InChIInChI=1S/C14H17N3O2/c1-9-13(10(2)17-16-9)8-15-12-6-4-11(5-7-12)14(18)19-3/h4-7,15H,8H2,1-3H3,(H,16,17)
InChIKeyXEKXNASCWXVSOJ-UHFFFAOYSA-N
XLogP2.43
TPSA67.01 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500259.31
LogP ≤ 52.43
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

2-[4-[(3,5-dimethyl-1H-pyrazol-4-yl)methylamino]phenyl]acetamide
CID 43724210
N-[(3,5-dimethyl-1H-pyrazol-4-yl)methyl]-4-(trifluoromethoxy)aniline
CID 43644812
methyl 3-[(3,5-dimethyl-1H-pyrazol-4-yl)methylamino]-2-methylbenzoate
CID 43714481
4-(difluoromethoxy)-N-[(3,5-dimethyl-1H-pyrazol-4-yl)methyl]aniline
CID 43644895
N-[(3,5-dimethyl-1H-pyrazol-4-yl)methyl]-3,4-dimethylaniline
CID 43644839
5-[4-[(3,5-dimethyl-1H-pyrazol-4-yl)methylamino]phenyl]-1,2-dihydropyrazol-3-one
CID 43709019
4-(difluoromethylsulfonyl)-N-[(3,5-dimethyl-1H-pyrazol-4-yl)methyl]aniline
CID 43683897
methyl 5-[(3,5-dimethyl-1H-pyrazol-4-yl)methylamino]-2,4-difluorobenzoate
CID 43731467
2-chloro-5-[(3,5-dimethyl-1H-pyrazol-4-yl)methylamino]-N,N-dimethylbenzamide
CID 43709887
methyl 4-[(4-methoxyanilino)methyl]benzoate;hydrochloride
CID 141308228
1-[4-[(3,5-dimethyl-1H-pyrazol-4-yl)methylamino]phenyl]pyrrolidin-2-one
CID 43679653
N-[(3,5-dimethyl-1H-pyrazol-4-yl)methyl]-4-(1H-1,2,4-triazol-5-ylsulfanyl)aniline
CID 43729254

Frequently Asked Questions

What is the IUPAC name of methyl 4-[(3,5-dimethyl-1H-pyrazol-4-yl)methylamino]benzoate?
The IUPAC name of methyl 4-[(3,5-dimethyl-1H-pyrazol-4-yl)methylamino]benzoate (CID 43645040) is methyl 4-[(3,5-dimethyl-1H-pyrazol-4-yl)methylamino]benzoate.
What is the SMILES notation for methyl 4-[(3,5-dimethyl-1H-pyrazol-4-yl)methylamino]benzoate?
The canonical SMILES for methyl 4-[(3,5-dimethyl-1H-pyrazol-4-yl)methylamino]benzoate is COC(=O)c1ccc(NCc2c(C)n[nH]c2C)cc1.
What is the InChIKey of methyl 4-[(3,5-dimethyl-1H-pyrazol-4-yl)methylamino]benzoate?
The InChIKey is XEKXNASCWXVSOJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17N3O2/c1-9-13(10(2)17-16-9)8-15-12-6-4-11(5-7-12)14(18)19-3/h4-7,15H,8H2,1-3H3,(H,16,17).
What are the key properties of methyl 4-[(3,5-dimethyl-1H-pyrazol-4-yl)methylamino]benzoate?
methyl 4-[(3,5-dimethyl-1H-pyrazol-4-yl)methylamino]benzoate has a molecular weight of 259.31 g/mol, XLogP of 2.43, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[(3,5-dimethyl-1H-pyrazol-4-yl)methylamino]benzoate is sourced from PubChem (CID 43645040), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).