1-[[5-(difluoromethyl)-1-(2-methylpropyl)pyrazol-4-yl]carbamoyl]-3-methylpyrrolidine-3-carboxylic acid

C15H22F2N4O3 — CID 122088177

IUPAC1-[[5-(difluoromethyl)-1-(2-methylpropyl)pyrazol-4-yl]carbamoyl]-3-methylpyrrolidine-3-carboxylic acid
SMILESCC(C)Cn1ncc(NC(=O)N2CCC(C)(C(=O)O)C2)c1C(F)F
InChIInChI=1S/C15H22F2N4O3/c1-9(2)7-21-11(12(16)17)10(6-18-21)19-14(24)20-5-4-15(3,8-20)13(22)23/h6,9,12H,4-5,7-8H2,1-3H3,(H,19,24)(H,22,23)
InChIKeyDACZNMNDDDXSRM-UHFFFAOYSA-N
MW344.36 g/mol
LogP2.81
Rot. Bonds5

About 1-[[5-(difluoromethyl)-1-(2-methylpropyl)pyrazol-4-yl]carbamoyl]-3-methylpyrrolidine-3-carboxylic acid

1-[[5-(difluoromethyl)-1-(2-methylpropyl)pyrazol-4-yl]carbamoyl]-3-methylpyrrolidine-3-carboxylic acid (PubChem CID 122088177) has the molecular formula C15H22F2N4O3 and a molecular weight of 344.36 g/mol. Its IUPAC name is 1-[[5-(difluoromethyl)-1-(2-methylpropyl)pyrazol-4-yl]carbamoyl]-3-methylpyrrolidine-3-carboxylic acid.

Molecular Properties

Compound Name1-[[5-(difluoromethyl)-1-(2-methylpropyl)pyrazol-4-yl]carbamoyl]-3-methylpyrrolidine-3-carboxylic acid
PubChem CID122088177
Molecular FormulaC15H22F2N4O3
Molecular Weight344.36 g/mol
Exact Mass344.17
IUPAC Name1-[[5-(difluoromethyl)-1-(2-methylpropyl)pyrazol-4-yl]carbamoyl]-3-methylpyrrolidine-3-carboxylic acid
SMILESCC(C)Cn1ncc(NC(=O)N2CCC(C)(C(=O)O)C2)c1C(F)F
InChIInChI=1S/C15H22F2N4O3/c1-9(2)7-21-11(12(16)17)10(6-18-21)19-14(24)20-5-4-15(3,8-20)13(22)23/h6,9,12H,4-5,7-8H2,1-3H3,(H,19,24)(H,22,23)
InChIKeyDACZNMNDDDXSRM-UHFFFAOYSA-N
XLogP2.81
TPSA87.46 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.36
LogP ≤ 52.81
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

1-[[2-chloro-3-(difluoromethyl)phenyl]carbamoyl]-3-methylpyrrolidine-3-carboxylic acid
CID 122089782
1-[[1-(2-methylpropyl)-5-propan-2-ylpyrazol-4-yl]carbamoyl]piperidine-4-carboxylic acid
CID 122088382
1-[(3-bromo-4-pyridinyl)carbamoyl]-3-methylpyrrolidine-3-carboxylic acid
CID 122088443
1-[[1-(2-fluorophenyl)-5-methylpyrazol-4-yl]carbamoyl]-3-methylpyrrolidine-3-carboxylic acid
CID 122087350
3-methyl-1-[(2-methylsulfanylphenyl)carbamoyl]pyrrolidine-3-carboxylic acid
CID 107642319
4-[[5-(difluoromethyl)-1-(2-methylpropyl)pyrazol-4-yl]amino]cyclohexane-1-carboxylic acid
CID 122032573
1-[1-(3,5-difluoro-4-pyridinyl)ethylcarbamoyl]-3-methylpyrrolidine-3-carboxylic acid
CID 122014156
1-[[2,4-bis(difluoromethoxy)phenyl]carbamoyl]-3-methylpyrrolidine-3-carboxylic acid
CID 122076306
3-methyl-1-[[2-methyl-4-(2-methylpropyl)-1,3-thiazol-5-yl]carbamoyl]pyrrolidine-3-carboxylic acid
CID 122086847
1-(but-3-yn-2-ylcarbamoyl)-3-methylpyrrolidine-3-carboxylic acid
CID 114418629
3-methyl-1-[[2-(2,2,2-trifluoroethyl)phenyl]carbamoyl]pyrrolidine-3-carboxylic acid
CID 122085669
1-[(2-chloro-5-fluorophenyl)carbamoyl]-3-methylpyrrolidine-3-carboxylic acid
CID 107530206

Frequently Asked Questions

What is the IUPAC name of 1-[[5-(difluoromethyl)-1-(2-methylpropyl)pyrazol-4-yl]carbamoyl]-3-methylpyrrolidine-3-carboxylic acid?
The IUPAC name of 1-[[5-(difluoromethyl)-1-(2-methylpropyl)pyrazol-4-yl]carbamoyl]-3-methylpyrrolidine-3-carboxylic acid (CID 122088177) is 1-[[5-(difluoromethyl)-1-(2-methylpropyl)pyrazol-4-yl]carbamoyl]-3-methylpyrrolidine-3-carboxylic acid.
What is the SMILES notation for 1-[[5-(difluoromethyl)-1-(2-methylpropyl)pyrazol-4-yl]carbamoyl]-3-methylpyrrolidine-3-carboxylic acid?
The canonical SMILES for 1-[[5-(difluoromethyl)-1-(2-methylpropyl)pyrazol-4-yl]carbamoyl]-3-methylpyrrolidine-3-carboxylic acid is CC(C)Cn1ncc(NC(=O)N2CCC(C)(C(=O)O)C2)c1C(F)F.
What is the InChIKey of 1-[[5-(difluoromethyl)-1-(2-methylpropyl)pyrazol-4-yl]carbamoyl]-3-methylpyrrolidine-3-carboxylic acid?
The InChIKey is DACZNMNDDDXSRM-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H22F2N4O3/c1-9(2)7-21-11(12(16)17)10(6-18-21)19-14(24)20-5-4-15(3,8-20)13(22)23/h6,9,12H,4-5,7-8H2,1-3H3,(H,19,24)(H,22,23).
What are the key properties of 1-[[5-(difluoromethyl)-1-(2-methylpropyl)pyrazol-4-yl]carbamoyl]-3-methylpyrrolidine-3-carboxylic acid?
1-[[5-(difluoromethyl)-1-(2-methylpropyl)pyrazol-4-yl]carbamoyl]-3-methylpyrrolidine-3-carboxylic acid has a molecular weight of 344.36 g/mol, XLogP of 2.81, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[5-(difluoromethyl)-1-(2-methylpropyl)pyrazol-4-yl]carbamoyl]-3-methylpyrrolidine-3-carboxylic acid is sourced from PubChem (CID 122088177), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).