5-[1-(phenylmethoxycarbonylamino)ethyl]-1H-pyrazole-3-carboxylic acid

C14H15N3O4 — CID 167742564

IUPAC5-[1-(phenylmethoxycarbonylamino)ethyl]-1H-pyrazole-3-carboxylic acid
SMILESCC(NC(=O)OCc1ccccc1)c1cc(C(=O)O)n[nH]1
InChIInChI=1S/C14H15N3O4/c1-9(11-7-12(13(18)19)17-16-11)15-14(20)21-8-10-5-3-2-4-6-10/h2-7,9H,8H2,1H3,(H,15,20)(H,16,17)(H,18,19)
InChIKeyNGLKSMHIZKVMTE-UHFFFAOYSA-N
MW289.29 g/mol
LogP2.10
Rot. Bonds5

About 5-[1-(phenylmethoxycarbonylamino)ethyl]-1H-pyrazole-3-carboxylic acid

5-[1-(phenylmethoxycarbonylamino)ethyl]-1H-pyrazole-3-carboxylic acid (PubChem CID 167742564) has the molecular formula C14H15N3O4 and a molecular weight of 289.29 g/mol. Its IUPAC name is 5-[1-(phenylmethoxycarbonylamino)ethyl]-1H-pyrazole-3-carboxylic acid.

Molecular Properties

Compound Name5-[1-(phenylmethoxycarbonylamino)ethyl]-1H-pyrazole-3-carboxylic acid
PubChem CID167742564
Molecular FormulaC14H15N3O4
Molecular Weight289.29 g/mol
Exact Mass289.11
IUPAC Name5-[1-(phenylmethoxycarbonylamino)ethyl]-1H-pyrazole-3-carboxylic acid
SMILESCC(NC(=O)OCc1ccccc1)c1cc(C(=O)O)n[nH]1
InChIInChI=1S/C14H15N3O4/c1-9(11-7-12(13(18)19)17-16-11)15-14(20)21-8-10-5-3-2-4-6-10/h2-7,9H,8H2,1H3,(H,15,20)(H,16,17)(H,18,19)
InChIKeyNGLKSMHIZKVMTE-UHFFFAOYSA-N
XLogP2.10
TPSA104.31 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.29
LogP ≤ 52.10
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Related Compounds

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benzyl N-(3-oxobutan-2-yl)carbamate
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benzyl N-(3-methylbutan-2-yl)carbamate;ethane
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benzyl N-[(1S)-1-(6-chloropyridazin-3-yl)ethyl]carbamate
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3-chloro-4-[1-(phenylmethoxycarbonylamino)ethyl]benzoic acid
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Frequently Asked Questions

What is the IUPAC name of 5-[1-(phenylmethoxycarbonylamino)ethyl]-1H-pyrazole-3-carboxylic acid?
The IUPAC name of 5-[1-(phenylmethoxycarbonylamino)ethyl]-1H-pyrazole-3-carboxylic acid (CID 167742564) is 5-[1-(phenylmethoxycarbonylamino)ethyl]-1H-pyrazole-3-carboxylic acid.
What is the SMILES notation for 5-[1-(phenylmethoxycarbonylamino)ethyl]-1H-pyrazole-3-carboxylic acid?
The canonical SMILES for 5-[1-(phenylmethoxycarbonylamino)ethyl]-1H-pyrazole-3-carboxylic acid is CC(NC(=O)OCc1ccccc1)c1cc(C(=O)O)n[nH]1.
What is the InChIKey of 5-[1-(phenylmethoxycarbonylamino)ethyl]-1H-pyrazole-3-carboxylic acid?
The InChIKey is NGLKSMHIZKVMTE-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H15N3O4/c1-9(11-7-12(13(18)19)17-16-11)15-14(20)21-8-10-5-3-2-4-6-10/h2-7,9H,8H2,1H3,(H,15,20)(H,16,17)(H,18,19).
What are the key properties of 5-[1-(phenylmethoxycarbonylamino)ethyl]-1H-pyrazole-3-carboxylic acid?
5-[1-(phenylmethoxycarbonylamino)ethyl]-1H-pyrazole-3-carboxylic acid has a molecular weight of 289.29 g/mol, XLogP of 2.10, 5 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[1-(phenylmethoxycarbonylamino)ethyl]-1H-pyrazole-3-carboxylic acid is sourced from PubChem (CID 167742564), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).