methyl 4-chloro-2-(1H-pyrazol-5-ylmethylamino)benzoate

C12H12ClN3O2 — CID 43680666

IUPACmethyl 4-chloro-2-(1H-pyrazol-5-ylmethylamino)benzoate
SMILESCOC(=O)c1ccc(Cl)cc1NCc1ccn[nH]1
InChIInChI=1S/C12H12ClN3O2/c1-18-12(17)10-3-2-8(13)6-11(10)14-7-9-4-5-15-16-9/h2-6,14H,7H2,1H3,(H,15,16)
InChIKeyFEFCMAHKWIPFPL-UHFFFAOYSA-N
MW265.70 g/mol
LogP2.46
Rot. Bonds4

About methyl 4-chloro-2-(1H-pyrazol-5-ylmethylamino)benzoate

methyl 4-chloro-2-(1H-pyrazol-5-ylmethylamino)benzoate (PubChem CID 43680666) has the molecular formula C12H12ClN3O2 and a molecular weight of 265.70 g/mol. Its IUPAC name is methyl 4-chloro-2-(1H-pyrazol-5-ylmethylamino)benzoate.

Molecular Properties

Compound Namemethyl 4-chloro-2-(1H-pyrazol-5-ylmethylamino)benzoate
PubChem CID43680666
Molecular FormulaC12H12ClN3O2
Molecular Weight265.70 g/mol
Exact Mass265.06
IUPAC Namemethyl 4-chloro-2-(1H-pyrazol-5-ylmethylamino)benzoate
SMILESCOC(=O)c1ccc(Cl)cc1NCc1ccn[nH]1
InChIInChI=1S/C12H12ClN3O2/c1-18-12(17)10-3-2-8(13)6-11(10)14-7-9-4-5-15-16-9/h2-6,14H,7H2,1H3,(H,15,16)
InChIKeyFEFCMAHKWIPFPL-UHFFFAOYSA-N
XLogP2.46
TPSA67.01 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500265.70
LogP ≤ 52.46
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

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methyl 4-chloro-2-[(5-chlorofuran-2-yl)methylamino]benzoate
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methyl 4-chloro-2-[(5-chloro-1,3-thiazol-2-yl)methylamino]benzoate
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methyl 4-chloro-2-(ethylsulfonylmethylamino)benzoate
CID 57198531
methyl 4-chloro-2-[(5-iodofuran-2-yl)methylamino]benzoate
CID 43780351
methyl 5-chloro-2-(1H-imidazol-5-ylmethylamino)benzoate
CID 62761924
methyl 2-acetamido-4-chlorobenzoate
CID 2800203
4-chloro-N-(1H-pyrazol-5-ylmethyl)-2-(trifluoromethyl)aniline
CID 43662296
4-chloro-2,5-dimethoxy-N-(1H-pyrazol-5-ylmethyl)aniline
CID 43662273
methyl 4-(1H-pyrazol-5-ylmethylamino)pyrimidine-2-carboxylate
CID 66286447

Frequently Asked Questions

What is the IUPAC name of methyl 4-chloro-2-(1H-pyrazol-5-ylmethylamino)benzoate?
The IUPAC name of methyl 4-chloro-2-(1H-pyrazol-5-ylmethylamino)benzoate (CID 43680666) is methyl 4-chloro-2-(1H-pyrazol-5-ylmethylamino)benzoate.
What is the SMILES notation for methyl 4-chloro-2-(1H-pyrazol-5-ylmethylamino)benzoate?
The canonical SMILES for methyl 4-chloro-2-(1H-pyrazol-5-ylmethylamino)benzoate is COC(=O)c1ccc(Cl)cc1NCc1ccn[nH]1.
What is the InChIKey of methyl 4-chloro-2-(1H-pyrazol-5-ylmethylamino)benzoate?
The InChIKey is FEFCMAHKWIPFPL-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12ClN3O2/c1-18-12(17)10-3-2-8(13)6-11(10)14-7-9-4-5-15-16-9/h2-6,14H,7H2,1H3,(H,15,16).
What are the key properties of methyl 4-chloro-2-(1H-pyrazol-5-ylmethylamino)benzoate?
methyl 4-chloro-2-(1H-pyrazol-5-ylmethylamino)benzoate has a molecular weight of 265.70 g/mol, XLogP of 2.46, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-chloro-2-(1H-pyrazol-5-ylmethylamino)benzoate is sourced from PubChem (CID 43680666), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).