1-[(1-ethylpyrazol-4-yl)methyl]-3-methylpyrrole-2-carboxylic acid

C12H15N3O2 — CID 102604735

IUPAC1-[(1-ethylpyrazol-4-yl)methyl]-3-methylpyrrole-2-carboxylic acid
SMILESCCn1cc(Cn2ccc(C)c2C(=O)O)cn1
InChIInChI=1S/C12H15N3O2/c1-3-15-8-10(6-13-15)7-14-5-4-9(2)11(14)12(16)17/h4-6,8H,3,7H2,1-2H3,(H,16,17)
InChIKeyKXQACBBCLMIZRV-UHFFFAOYSA-N
MW233.27 g/mol
LogP1.76
Rot. Bonds4

About 1-[(1-ethylpyrazol-4-yl)methyl]-3-methylpyrrole-2-carboxylic acid

1-[(1-ethylpyrazol-4-yl)methyl]-3-methylpyrrole-2-carboxylic acid (PubChem CID 102604735) has the molecular formula C12H15N3O2 and a molecular weight of 233.27 g/mol. Its IUPAC name is 1-[(1-ethylpyrazol-4-yl)methyl]-3-methylpyrrole-2-carboxylic acid.

Molecular Properties

Compound Name1-[(1-ethylpyrazol-4-yl)methyl]-3-methylpyrrole-2-carboxylic acid
PubChem CID102604735
Molecular FormulaC12H15N3O2
Molecular Weight233.27 g/mol
Exact Mass233.12
IUPAC Name1-[(1-ethylpyrazol-4-yl)methyl]-3-methylpyrrole-2-carboxylic acid
SMILESCCn1cc(Cn2ccc(C)c2C(=O)O)cn1
InChIInChI=1S/C12H15N3O2/c1-3-15-8-10(6-13-15)7-14-5-4-9(2)11(14)12(16)17/h4-6,8H,3,7H2,1-2H3,(H,16,17)
InChIKeyKXQACBBCLMIZRV-UHFFFAOYSA-N
XLogP1.76
TPSA60.05 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500233.27
LogP ≤ 51.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

1-[(1-ethylpyrazol-4-yl)methyl]-3,5-dimethylpyrazole-4-carboxylic acid
CID 62126743
1-[(1-ethylpyrazol-4-yl)methyl]indole-7-carbaldehyde
CID 102910123
1-(1-ethylpyrazol-4-yl)butan-2-one
CID 62126420
3-[(1-ethylpyrazol-4-yl)methoxy]-4-methylbenzoic acid
CID 55040942
1-[(1-ethylpyrazol-4-yl)methyl]-2-oxopyridine-3-carbothioamide
CID 107017900
1-[(1-ethylpyrazol-4-yl)methyl]indol-5-amine
CID 62125660
1-[(1-ethylpyrazol-4-yl)methyl]pyrazol-4-ol
CID 116799436
1-ethyl-4-[[2-(4-iodophenyl)imidazol-1-yl]methyl]pyrazole
CID 79787310
1-(1-ethylpyrazol-4-yl)-3-methylsulfanylpropan-2-one
CID 62691716
1-[(E)-3-chloroprop-2-enyl]-3-methylpyrrole-2-carboxylic acid
CID 102604584
4-[[(1-ethylpyrazol-4-yl)methyl-methylamino]methyl]benzoic acid
CID 62126061
1-[(1-ethylpyrazol-4-yl)methyl]-7-nitroindole
CID 114936188

Frequently Asked Questions

What is the IUPAC name of 1-[(1-ethylpyrazol-4-yl)methyl]-3-methylpyrrole-2-carboxylic acid?
The IUPAC name of 1-[(1-ethylpyrazol-4-yl)methyl]-3-methylpyrrole-2-carboxylic acid (CID 102604735) is 1-[(1-ethylpyrazol-4-yl)methyl]-3-methylpyrrole-2-carboxylic acid.
What is the SMILES notation for 1-[(1-ethylpyrazol-4-yl)methyl]-3-methylpyrrole-2-carboxylic acid?
The canonical SMILES for 1-[(1-ethylpyrazol-4-yl)methyl]-3-methylpyrrole-2-carboxylic acid is CCn1cc(Cn2ccc(C)c2C(=O)O)cn1.
What is the InChIKey of 1-[(1-ethylpyrazol-4-yl)methyl]-3-methylpyrrole-2-carboxylic acid?
The InChIKey is KXQACBBCLMIZRV-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15N3O2/c1-3-15-8-10(6-13-15)7-14-5-4-9(2)11(14)12(16)17/h4-6,8H,3,7H2,1-2H3,(H,16,17).
What are the key properties of 1-[(1-ethylpyrazol-4-yl)methyl]-3-methylpyrrole-2-carboxylic acid?
1-[(1-ethylpyrazol-4-yl)methyl]-3-methylpyrrole-2-carboxylic acid has a molecular weight of 233.27 g/mol, XLogP of 1.76, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(1-ethylpyrazol-4-yl)methyl]-3-methylpyrrole-2-carboxylic acid is sourced from PubChem (CID 102604735), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).