3,5-dimethyl-4-[(1-methylcyclopropyl)methylcarbamoyl]-1H-pyrrole-2-carboxylic acid

C13H18N2O3 — CID 114101644

IUPAC3,5-dimethyl-4-[(1-methylcyclopropyl)methylcarbamoyl]-1H-pyrrole-2-carboxylic acid
SMILESCc1[nH]c(C(=O)O)c(C)c1C(=O)NCC1(C)CC1
InChIInChI=1S/C13H18N2O3/c1-7-9(8(2)15-10(7)12(17)18)11(16)14-6-13(3)4-5-13/h15H,4-6H2,1-3H3,(H,14,16)(H,17,18)
InChIKeyIWTKFFVHLZMFPX-UHFFFAOYSA-N
MW250.30 g/mol
LogP1.86
Rot. Bonds4

About 3,5-dimethyl-4-[(1-methylcyclopropyl)methylcarbamoyl]-1H-pyrrole-2-carboxylic acid

3,5-dimethyl-4-[(1-methylcyclopropyl)methylcarbamoyl]-1H-pyrrole-2-carboxylic acid (PubChem CID 114101644) has the molecular formula C13H18N2O3 and a molecular weight of 250.30 g/mol. Its IUPAC name is 3,5-dimethyl-4-[(1-methylcyclopropyl)methylcarbamoyl]-1H-pyrrole-2-carboxylic acid.

Molecular Properties

Compound Name3,5-dimethyl-4-[(1-methylcyclopropyl)methylcarbamoyl]-1H-pyrrole-2-carboxylic acid
PubChem CID114101644
Molecular FormulaC13H18N2O3
Molecular Weight250.30 g/mol
Exact Mass250.13
IUPAC Name3,5-dimethyl-4-[(1-methylcyclopropyl)methylcarbamoyl]-1H-pyrrole-2-carboxylic acid
SMILESCc1[nH]c(C(=O)O)c(C)c1C(=O)NCC1(C)CC1
InChIInChI=1S/C13H18N2O3/c1-7-9(8(2)15-10(7)12(17)18)11(16)14-6-13(3)4-5-13/h15H,4-6H2,1-3H3,(H,14,16)(H,17,18)
InChIKeyIWTKFFVHLZMFPX-UHFFFAOYSA-N
XLogP1.86
TPSA82.19 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500250.30
LogP ≤ 51.86
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 102

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Related Compounds

3,5-dimethyl-4-[[(E)-pent-3-enyl]carbamoyl]-1H-pyrrole-2-carboxylic acid
CID 113466119
5-acetyl-N-[(3,5-dimethyl-4H-1,2-oxazol-5-yl)methyl]-2,4-dimethyl-1H-pyrrole-3-carboxamide
CID 50974704
3,5-dimethyl-4-[(5-methyl-1,2,4-oxadiazol-3-yl)methylcarbamoyl]-1H-pyrrole-2-carboxylic acid
CID 106406057
5-acetyl-2,4-dimethyl-N-[(4-phenyloxan-4-yl)methyl]-1H-pyrrole-3-carboxamide
CID 118767842
4-[2-(1-cyclopentylpiperidin-2-yl)ethylcarbamoyl]-3,5-dimethyl-1H-pyrrole-2-carboxylic acid
CID 118786993
3,5-dimethyl-4-[2-(1,2,4-oxadiazol-3-yl)ethylcarbamoyl]-1H-pyrrole-2-carboxylic acid
CID 106406185
1-[5-[3-(aminomethyl)-3-methylpyrrolidine-1-carbonyl]-2,4-dimethyl-1H-pyrrol-3-yl]ethanone
CID 120804323
5-acetyl-N-[[(3S)-3-(4-fluorophenyl)oxolan-3-yl]methyl]-2,4-dimethyl-1H-pyrrole-3-carboxamide
CID 95125429
3-hydroxy-2-methyl-N-[(1-methylcyclopropyl)methyl]benzamide
CID 103873632
3,5-dimethyl-4-[[(4S)-2,3,4,5-tetrahydro-1-benzoxepin-4-yl]methylcarbamoyl]-1H-pyrrole-2-carboxylic acid
CID 125155736
4-[[1-(2-hydroxyethyl)cyclopropyl]methylsulfamoyl]-3,5-dimethyl-1H-pyrrole-2-carboxylic acid
CID 114755952
5-acetyl-2,4-dimethyl-N-[2-(5-methylfuran-2-yl)ethyl]-1H-pyrrole-3-carboxamide
CID 90651281

Frequently Asked Questions

What is the IUPAC name of 3,5-dimethyl-4-[(1-methylcyclopropyl)methylcarbamoyl]-1H-pyrrole-2-carboxylic acid?
The IUPAC name of 3,5-dimethyl-4-[(1-methylcyclopropyl)methylcarbamoyl]-1H-pyrrole-2-carboxylic acid (CID 114101644) is 3,5-dimethyl-4-[(1-methylcyclopropyl)methylcarbamoyl]-1H-pyrrole-2-carboxylic acid.
What is the SMILES notation for 3,5-dimethyl-4-[(1-methylcyclopropyl)methylcarbamoyl]-1H-pyrrole-2-carboxylic acid?
The canonical SMILES for 3,5-dimethyl-4-[(1-methylcyclopropyl)methylcarbamoyl]-1H-pyrrole-2-carboxylic acid is Cc1[nH]c(C(=O)O)c(C)c1C(=O)NCC1(C)CC1.
What is the InChIKey of 3,5-dimethyl-4-[(1-methylcyclopropyl)methylcarbamoyl]-1H-pyrrole-2-carboxylic acid?
The InChIKey is IWTKFFVHLZMFPX-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18N2O3/c1-7-9(8(2)15-10(7)12(17)18)11(16)14-6-13(3)4-5-13/h15H,4-6H2,1-3H3,(H,14,16)(H,17,18).
What are the key properties of 3,5-dimethyl-4-[(1-methylcyclopropyl)methylcarbamoyl]-1H-pyrrole-2-carboxylic acid?
3,5-dimethyl-4-[(1-methylcyclopropyl)methylcarbamoyl]-1H-pyrrole-2-carboxylic acid has a molecular weight of 250.30 g/mol, XLogP of 1.86, 4 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3,5-dimethyl-4-[(1-methylcyclopropyl)methylcarbamoyl]-1H-pyrrole-2-carboxylic acid is sourced from PubChem (CID 114101644), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).