3-[1-[4-(ethylcarbamoyl)phenyl]-3,5-dimethylpyrazol-4-yl]propanoic acid

C17H21N3O3 — CID 119181040

IUPAC3-[1-[4-(ethylcarbamoyl)phenyl]-3,5-dimethylpyrazol-4-yl]propanoic acid
SMILESCCNC(=O)c1ccc(-n2nc(C)c(CCC(=O)O)c2C)cc1
InChIInChI=1S/C17H21N3O3/c1-4-18-17(23)13-5-7-14(8-6-13)20-12(3)15(11(2)19-20)9-10-16(21)22/h5-8H,4,9-10H2,1-3H3,(H,18,23)(H,21,22)
InChIKeyNOVMXRYIIGZDRB-UHFFFAOYSA-N
MW315.37 g/mol
LogP2.26
Rot. Bonds6

About 3-[1-[4-(ethylcarbamoyl)phenyl]-3,5-dimethylpyrazol-4-yl]propanoic acid

3-[1-[4-(ethylcarbamoyl)phenyl]-3,5-dimethylpyrazol-4-yl]propanoic acid (PubChem CID 119181040) has the molecular formula C17H21N3O3 and a molecular weight of 315.37 g/mol. Its IUPAC name is 3-[1-[4-(ethylcarbamoyl)phenyl]-3,5-dimethylpyrazol-4-yl]propanoic acid.

Molecular Properties

Compound Name3-[1-[4-(ethylcarbamoyl)phenyl]-3,5-dimethylpyrazol-4-yl]propanoic acid
PubChem CID119181040
Molecular FormulaC17H21N3O3
Molecular Weight315.37 g/mol
Exact Mass315.16
IUPAC Name3-[1-[4-(ethylcarbamoyl)phenyl]-3,5-dimethylpyrazol-4-yl]propanoic acid
SMILESCCNC(=O)c1ccc(-n2nc(C)c(CCC(=O)O)c2C)cc1
InChIInChI=1S/C17H21N3O3/c1-4-18-17(23)13-5-7-14(8-6-13)20-12(3)15(11(2)19-20)9-10-16(21)22/h5-8H,4,9-10H2,1-3H3,(H,18,23)(H,21,22)
InChIKeyNOVMXRYIIGZDRB-UHFFFAOYSA-N
XLogP2.26
TPSA84.22 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.37
LogP ≤ 52.26
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

3-[3,5-dimethyl-1-[4-(2-methylbutylcarbamoyl)phenyl]pyrazol-4-yl]propanoic acid
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3-[3,5-dimethyl-1-[4-[[(1R,2R)-2-methylcyclopropyl]carbamoyl]phenyl]pyrazol-4-yl]propanoic acid
CID 124690843
3-(3,5-dimethyl-1-phenylpyrazol-4-yl)propanoic acid
CID 783981
3-[1-(4-chlorophenyl)-3,5-dimethylpyrazol-4-yl]propanoic acid
CID 16796125
3-[3,5-dimethyl-1-(4-phenylphenyl)pyrazol-4-yl]propanoic acid
CID 97036198
3-[1-[4-[(2-methoxycyclopentyl)methylcarbamoyl]phenyl]-3,5-dimethylpyrazol-4-yl]propanoic acid
CID 120549820
methyl 3-[1-[4-[[(2S)-1-(ethylamino)-1-oxopropan-2-yl]carbamoyl]phenyl]-3,5-dimethylpyrazol-4-yl]propanoate
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4-(3,5-dimethyl-4-propylpyrazol-1-yl)-N-[3-(N-methylanilino)propyl]benzamide
CID 44762148
3-[1-[4-[(4-chlorophenyl)carbamoylamino]phenyl]-3,5-dimethylpyrazol-4-yl]propanoic acid
CID 86344671
3-[3,5-dimethyl-1-[4-[[(1S)-1-[(3S)-oxolan-3-yl]ethyl]carbamoyl]phenyl]pyrazol-4-yl]propanoic acid
CID 124691473
3-[1-(3,5-dimethylphenyl)-3,5-dimethylpyrazol-4-yl]propanoic acid
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Frequently Asked Questions

What is the IUPAC name of 3-[1-[4-(ethylcarbamoyl)phenyl]-3,5-dimethylpyrazol-4-yl]propanoic acid?
The IUPAC name of 3-[1-[4-(ethylcarbamoyl)phenyl]-3,5-dimethylpyrazol-4-yl]propanoic acid (CID 119181040) is 3-[1-[4-(ethylcarbamoyl)phenyl]-3,5-dimethylpyrazol-4-yl]propanoic acid.
What is the SMILES notation for 3-[1-[4-(ethylcarbamoyl)phenyl]-3,5-dimethylpyrazol-4-yl]propanoic acid?
The canonical SMILES for 3-[1-[4-(ethylcarbamoyl)phenyl]-3,5-dimethylpyrazol-4-yl]propanoic acid is CCNC(=O)c1ccc(-n2nc(C)c(CCC(=O)O)c2C)cc1.
What is the InChIKey of 3-[1-[4-(ethylcarbamoyl)phenyl]-3,5-dimethylpyrazol-4-yl]propanoic acid?
The InChIKey is NOVMXRYIIGZDRB-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H21N3O3/c1-4-18-17(23)13-5-7-14(8-6-13)20-12(3)15(11(2)19-20)9-10-16(21)22/h5-8H,4,9-10H2,1-3H3,(H,18,23)(H,21,22).
What are the key properties of 3-[1-[4-(ethylcarbamoyl)phenyl]-3,5-dimethylpyrazol-4-yl]propanoic acid?
3-[1-[4-(ethylcarbamoyl)phenyl]-3,5-dimethylpyrazol-4-yl]propanoic acid has a molecular weight of 315.37 g/mol, XLogP of 2.26, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[1-[4-(ethylcarbamoyl)phenyl]-3,5-dimethylpyrazol-4-yl]propanoic acid is sourced from PubChem (CID 119181040), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).