methyl 5-methyl-2-[4-(phenylmethoxycarbonylaminomethyl)phenyl]pyrazole-3-carboxylate

C21H21N3O4 — CID 142316753

IUPACmethyl 5-methyl-2-[4-(phenylmethoxycarbonylaminomethyl)phenyl]pyrazole-3-carboxylate
SMILESCOC(=O)c1cc(C)nn1-c1ccc(CNC(=O)OCc2ccccc2)cc1
InChIInChI=1S/C21H21N3O4/c1-15-12-19(20(25)27-2)24(23-15)18-10-8-16(9-11-18)13-22-21(26)28-14-17-6-4-3-5-7-17/h3-12H,13-14H2,1-2H3,(H,22,26)
InChIKeyZNKJNXWCVIVSFL-UHFFFAOYSA-N
MW379.42 g/mol
LogP3.39
Rot. Bonds6

About methyl 5-methyl-2-[4-(phenylmethoxycarbonylaminomethyl)phenyl]pyrazole-3-carboxylate

methyl 5-methyl-2-[4-(phenylmethoxycarbonylaminomethyl)phenyl]pyrazole-3-carboxylate (PubChem CID 142316753) has the molecular formula C21H21N3O4 and a molecular weight of 379.42 g/mol. Its IUPAC name is methyl 5-methyl-2-[4-(phenylmethoxycarbonylaminomethyl)phenyl]pyrazole-3-carboxylate.

Molecular Properties

Compound Namemethyl 5-methyl-2-[4-(phenylmethoxycarbonylaminomethyl)phenyl]pyrazole-3-carboxylate
PubChem CID142316753
Molecular FormulaC21H21N3O4
Molecular Weight379.42 g/mol
Exact Mass379.15
IUPAC Namemethyl 5-methyl-2-[4-(phenylmethoxycarbonylaminomethyl)phenyl]pyrazole-3-carboxylate
SMILESCOC(=O)c1cc(C)nn1-c1ccc(CNC(=O)OCc2ccccc2)cc1
InChIInChI=1S/C21H21N3O4/c1-15-12-19(20(25)27-2)24(23-15)18-10-8-16(9-11-18)13-22-21(26)28-14-17-6-4-3-5-7-17/h3-12H,13-14H2,1-2H3,(H,22,26)
InChIKeyZNKJNXWCVIVSFL-UHFFFAOYSA-N
XLogP3.39
TPSA82.45 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500379.42
LogP ≤ 53.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

benzyl N-[[4-[5-[[(2S)-4-amino-3,4-dioxo-1-phenylbutan-2-yl]carbamoyl]-3-methylpyrazol-1-yl]phenyl]methyl]carbamate
CID 142753670
2-[4-[(ethoxycarbonylamino)methyl]phenyl]-5-methylpyrazole-3-carboxylic acid
CID 134396852
benzyl N-[[4-[5-[(4-amino-3,4-dioxo-1-phenylbutan-2-yl)carbamoyl]-3-methylpyrazol-1-yl]phenyl]methyl]carbamate;buta-1,3-diene
CID 142317020
methyl N-[[4-[5-[[(2S)-4-amino-3,4-dioxo-1-phenylbutan-2-yl]carbamoyl]-3-methylpyrazol-1-yl]phenyl]methyl]carbamate
CID 142753803
ethyl 5-methyl-2-[3-(phenylmethoxymethyl)phenyl]pyrazole-3-carboxylate
CID 134396871
methyl 5-methyl-2-[3-methyl-4-[(3-phenylpropanoylamino)methyl]phenyl]pyrazole-3-carboxylate
CID 134397343
benzyl N-[(4-ethylphenyl)methyl]carbamate;carbon dioxide
CID 161469953
benzyl 4-(3,5-dimethylpyrazol-1-yl)benzoate
CID 799986
benzyl N-[[3-[5-[[(2S)-4-amino-3,4-dioxo-1-phenylbutan-2-yl]carbamoyl]-3-methylpyrazol-1-yl]phenyl]methyl]carbamate;ethyl 2-[3-(aminomethyl)phenyl]-5-methylpyrazole-3-carboxylate;hydrochloride
CID 165029035
[2-(benzylamino)-2-oxoethyl] 4-(3,5-dimethylpyrazol-1-yl)benzoate
CID 2588629
(3-ethylphenyl)methyl N-benzylcarbamate
CID 174484716
4-(phenylmethoxycarbonylaminomethyl)benzoic acid
CID 1479997

Frequently Asked Questions

What is the IUPAC name of methyl 5-methyl-2-[4-(phenylmethoxycarbonylaminomethyl)phenyl]pyrazole-3-carboxylate?
The IUPAC name of methyl 5-methyl-2-[4-(phenylmethoxycarbonylaminomethyl)phenyl]pyrazole-3-carboxylate (CID 142316753) is methyl 5-methyl-2-[4-(phenylmethoxycarbonylaminomethyl)phenyl]pyrazole-3-carboxylate.
What is the SMILES notation for methyl 5-methyl-2-[4-(phenylmethoxycarbonylaminomethyl)phenyl]pyrazole-3-carboxylate?
The canonical SMILES for methyl 5-methyl-2-[4-(phenylmethoxycarbonylaminomethyl)phenyl]pyrazole-3-carboxylate is COC(=O)c1cc(C)nn1-c1ccc(CNC(=O)OCc2ccccc2)cc1.
What is the InChIKey of methyl 5-methyl-2-[4-(phenylmethoxycarbonylaminomethyl)phenyl]pyrazole-3-carboxylate?
The InChIKey is ZNKJNXWCVIVSFL-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21N3O4/c1-15-12-19(20(25)27-2)24(23-15)18-10-8-16(9-11-18)13-22-21(26)28-14-17-6-4-3-5-7-17/h3-12H,13-14H2,1-2H3,(H,22,26).
What are the key properties of methyl 5-methyl-2-[4-(phenylmethoxycarbonylaminomethyl)phenyl]pyrazole-3-carboxylate?
methyl 5-methyl-2-[4-(phenylmethoxycarbonylaminomethyl)phenyl]pyrazole-3-carboxylate has a molecular weight of 379.42 g/mol, XLogP of 3.39, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 5-methyl-2-[4-(phenylmethoxycarbonylaminomethyl)phenyl]pyrazole-3-carboxylate is sourced from PubChem (CID 142316753), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).