2-[4-[(ethoxycarbonylamino)methyl]phenyl]-5-methylpyrazole-3-carboxylic acid

C15H17N3O4 — CID 134396852

IUPAC2-[4-[(ethoxycarbonylamino)methyl]phenyl]-5-methylpyrazole-3-carboxylic acid
SMILESCCOC(=O)NCc1ccc(-n2nc(C)cc2C(=O)O)cc1
InChIInChI=1S/C15H17N3O4/c1-3-22-15(21)16-9-11-4-6-12(7-5-11)18-13(14(19)20)8-10(2)17-18/h4-8H,3,9H2,1-2H3,(H,16,21)(H,19,20)
InChIKeyVLHBAEFUWMQWAS-UHFFFAOYSA-N
MW303.32 g/mol
LogP2.13
Rot. Bonds5

About 2-[4-[(ethoxycarbonylamino)methyl]phenyl]-5-methylpyrazole-3-carboxylic acid

2-[4-[(ethoxycarbonylamino)methyl]phenyl]-5-methylpyrazole-3-carboxylic acid (PubChem CID 134396852) has the molecular formula C15H17N3O4 and a molecular weight of 303.32 g/mol. Its IUPAC name is 2-[4-[(ethoxycarbonylamino)methyl]phenyl]-5-methylpyrazole-3-carboxylic acid.

Molecular Properties

Compound Name2-[4-[(ethoxycarbonylamino)methyl]phenyl]-5-methylpyrazole-3-carboxylic acid
PubChem CID134396852
Molecular FormulaC15H17N3O4
Molecular Weight303.32 g/mol
Exact Mass303.12
IUPAC Name2-[4-[(ethoxycarbonylamino)methyl]phenyl]-5-methylpyrazole-3-carboxylic acid
SMILESCCOC(=O)NCc1ccc(-n2nc(C)cc2C(=O)O)cc1
InChIInChI=1S/C15H17N3O4/c1-3-22-15(21)16-9-11-4-6-12(7-5-11)18-13(14(19)20)8-10(2)17-18/h4-8H,3,9H2,1-2H3,(H,16,21)(H,19,20)
InChIKeyVLHBAEFUWMQWAS-UHFFFAOYSA-N
XLogP2.13
TPSA93.45 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.32
LogP ≤ 52.13
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

methyl 5-methyl-2-[4-(phenylmethoxycarbonylaminomethyl)phenyl]pyrazole-3-carboxylate
CID 142316753
2-(4-bromophenyl)-5-methylpyrazole-3-carboxylic acid
CID 2769597
ethyl N-[(4-phenylphenyl)methyl]carbamate
CID 90935573
benzyl N-[[4-[5-[[(2S)-4-amino-3,4-dioxo-1-phenylbutan-2-yl]carbamoyl]-3-methylpyrazol-1-yl]phenyl]methyl]carbamate
CID 142753670
benzene;ethyl N-benzylcarbamate
CID 67715166
methyl N-[[4-[5-[[(2S)-4-amino-3,4-dioxo-1-phenylbutan-2-yl]carbamoyl]-3-methylpyrazol-1-yl]phenyl]methyl]carbamate
CID 142753803
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
[2-(benzylamino)-2-oxoethyl] 4-(3,5-dimethylpyrazol-1-yl)benzoate
CID 2588629
ethyl N-[(3,4-diaminophenyl)methyl]carbamate
CID 130366044
4-(3,5-dimethylpyrazol-1-yl)-N-[(4-methylphenyl)methyl]benzamide
CID 9112873
ethyl N-[(4-carbamothioylphenyl)methyl]carbamate
CID 62311623
ethyl N-[(3-amino-4-methylphenyl)methyl]carbamate
CID 58780499

Frequently Asked Questions

What is the IUPAC name of 2-[4-[(ethoxycarbonylamino)methyl]phenyl]-5-methylpyrazole-3-carboxylic acid?
The IUPAC name of 2-[4-[(ethoxycarbonylamino)methyl]phenyl]-5-methylpyrazole-3-carboxylic acid (CID 134396852) is 2-[4-[(ethoxycarbonylamino)methyl]phenyl]-5-methylpyrazole-3-carboxylic acid.
What is the SMILES notation for 2-[4-[(ethoxycarbonylamino)methyl]phenyl]-5-methylpyrazole-3-carboxylic acid?
The canonical SMILES for 2-[4-[(ethoxycarbonylamino)methyl]phenyl]-5-methylpyrazole-3-carboxylic acid is CCOC(=O)NCc1ccc(-n2nc(C)cc2C(=O)O)cc1.
What is the InChIKey of 2-[4-[(ethoxycarbonylamino)methyl]phenyl]-5-methylpyrazole-3-carboxylic acid?
The InChIKey is VLHBAEFUWMQWAS-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H17N3O4/c1-3-22-15(21)16-9-11-4-6-12(7-5-11)18-13(14(19)20)8-10(2)17-18/h4-8H,3,9H2,1-2H3,(H,16,21)(H,19,20).
What are the key properties of 2-[4-[(ethoxycarbonylamino)methyl]phenyl]-5-methylpyrazole-3-carboxylic acid?
2-[4-[(ethoxycarbonylamino)methyl]phenyl]-5-methylpyrazole-3-carboxylic acid has a molecular weight of 303.32 g/mol, XLogP of 2.13, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[(ethoxycarbonylamino)methyl]phenyl]-5-methylpyrazole-3-carboxylic acid is sourced from PubChem (CID 134396852), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).