methyl 2-chloro-5-[(1,3,5-trimethylpyrazol-4-yl)methylamino]benzoate

C15H18ClN3O2 — CID 43672647

IUPACmethyl 2-chloro-5-[(1,3,5-trimethylpyrazol-4-yl)methylamino]benzoate
SMILESCOC(=O)c1cc(NCc2c(C)nn(C)c2C)ccc1Cl
InChIInChI=1S/C15H18ClN3O2/c1-9-13(10(2)19(3)18-9)8-17-11-5-6-14(16)12(7-11)15(20)21-4/h5-7,17H,8H2,1-4H3
InChIKeyZYYSIQPSGBKGCN-UHFFFAOYSA-N
MW307.78 g/mol
LogP3.09
Rot. Bonds4

About methyl 2-chloro-5-[(1,3,5-trimethylpyrazol-4-yl)methylamino]benzoate

methyl 2-chloro-5-[(1,3,5-trimethylpyrazol-4-yl)methylamino]benzoate (PubChem CID 43672647) has the molecular formula C15H18ClN3O2 and a molecular weight of 307.78 g/mol. Its IUPAC name is methyl 2-chloro-5-[(1,3,5-trimethylpyrazol-4-yl)methylamino]benzoate.

Molecular Properties

Compound Namemethyl 2-chloro-5-[(1,3,5-trimethylpyrazol-4-yl)methylamino]benzoate
PubChem CID43672647
Molecular FormulaC15H18ClN3O2
Molecular Weight307.78 g/mol
Exact Mass307.11
IUPAC Namemethyl 2-chloro-5-[(1,3,5-trimethylpyrazol-4-yl)methylamino]benzoate
SMILESCOC(=O)c1cc(NCc2c(C)nn(C)c2C)ccc1Cl
InChIInChI=1S/C15H18ClN3O2/c1-9-13(10(2)19(3)18-9)8-17-11-5-6-14(16)12(7-11)15(20)21-4/h5-7,17H,8H2,1-4H3
InChIKeyZYYSIQPSGBKGCN-UHFFFAOYSA-N
XLogP3.09
TPSA56.15 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.78
LogP ≤ 53.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

methyl N-[4-[(1,3,5-trimethylpyrazol-4-yl)methylamino]phenyl]carbamate
CID 43730207
methyl 2-chloro-5-[[2-oxo-2-(1,3,5-trimethylpyrazol-4-yl)acetyl]amino]benzoate
CID 134063107
methyl 5-amino-2-[(1,3,5-trimethylpyrazol-4-yl)methylamino]benzoate
CID 79231109
2,6-dichloro-4-[(1,3,5-trimethylpyrazol-4-yl)methylamino]phenol
CID 107678888
methyl N-[2-fluoro-4-[(1,3,5-trimethylpyrazol-4-yl)methylamino]phenyl]carbamate
CID 75502427
3-chloro-6-[(1,3,5-trimethylpyrazol-4-yl)methylamino]pyridine-2-carboxylic acid
CID 79241520
4-[(1,3,5-trimethylpyrazol-4-yl)methylamino]benzamide
CID 28614415
2-chloro-N-[(1,3,5-trimethylpyrazol-4-yl)methyl]pyridin-4-amine
CID 80525912
4-chloro-N-[(5-chloro-1,3-dimethylpyrazol-4-yl)methyl]-3-methoxyaniline
CID 107268146
3,5-dichloro-4-fluoro-N-[(1,3,5-trimethylpyrazol-4-yl)methyl]aniline
CID 103579798
4-[(1,3,5-trimethylpyrazol-4-yl)methylamino]pyridine-2-carboxylic acid
CID 79241762
methyl 2-chloro-5-[(2-hydroxyphenyl)methylamino]benzoate
CID 43672704

Frequently Asked Questions

What is the IUPAC name of methyl 2-chloro-5-[(1,3,5-trimethylpyrazol-4-yl)methylamino]benzoate?
The IUPAC name of methyl 2-chloro-5-[(1,3,5-trimethylpyrazol-4-yl)methylamino]benzoate (CID 43672647) is methyl 2-chloro-5-[(1,3,5-trimethylpyrazol-4-yl)methylamino]benzoate.
What is the SMILES notation for methyl 2-chloro-5-[(1,3,5-trimethylpyrazol-4-yl)methylamino]benzoate?
The canonical SMILES for methyl 2-chloro-5-[(1,3,5-trimethylpyrazol-4-yl)methylamino]benzoate is COC(=O)c1cc(NCc2c(C)nn(C)c2C)ccc1Cl.
What is the InChIKey of methyl 2-chloro-5-[(1,3,5-trimethylpyrazol-4-yl)methylamino]benzoate?
The InChIKey is ZYYSIQPSGBKGCN-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H18ClN3O2/c1-9-13(10(2)19(3)18-9)8-17-11-5-6-14(16)12(7-11)15(20)21-4/h5-7,17H,8H2,1-4H3.
What are the key properties of methyl 2-chloro-5-[(1,3,5-trimethylpyrazol-4-yl)methylamino]benzoate?
methyl 2-chloro-5-[(1,3,5-trimethylpyrazol-4-yl)methylamino]benzoate has a molecular weight of 307.78 g/mol, XLogP of 3.09, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-chloro-5-[(1,3,5-trimethylpyrazol-4-yl)methylamino]benzoate is sourced from PubChem (CID 43672647), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).