2,4-dimethyl-5-[[(1R)-3-methyl-1-(2-methyl-1,2,4-triazol-3-yl)butyl]carbamoyl]-1H-pyrrole-3-carboxylic acid

C16H23N5O3 — CID 124852108

IUPAC2,4-dimethyl-5-[[(1R)-3-methyl-1-(2-methyl-1,2,4-triazol-3-yl)butyl]carbamoyl]-1H-pyrrole-3-carboxylic acid
SMILESCc1[nH]c(C(=O)N[C@H](CC(C)C)c2ncnn2C)c(C)c1C(=O)O
InChIInChI=1S/C16H23N5O3/c1-8(2)6-11(14-17-7-18-21(14)5)20-15(22)13-9(3)12(16(23)24)10(4)19-13/h7-8,11,19H,6H2,1-5H3,(H,20,22)(H,23,24)/t11-/m1/s1
InChIKeyUGRNTVMQTPNFOW-LLVKDONJSA-N
MW333.39 g/mol
LogP1.98
Rot. Bonds6

About 2,4-dimethyl-5-[[(1R)-3-methyl-1-(2-methyl-1,2,4-triazol-3-yl)butyl]carbamoyl]-1H-pyrrole-3-carboxylic acid

2,4-dimethyl-5-[[(1R)-3-methyl-1-(2-methyl-1,2,4-triazol-3-yl)butyl]carbamoyl]-1H-pyrrole-3-carboxylic acid (PubChem CID 124852108) has the molecular formula C16H23N5O3 and a molecular weight of 333.39 g/mol. Its IUPAC name is 2,4-dimethyl-5-[[(1R)-3-methyl-1-(2-methyl-1,2,4-triazol-3-yl)butyl]carbamoyl]-1H-pyrrole-3-carboxylic acid.

Molecular Properties

Compound Name2,4-dimethyl-5-[[(1R)-3-methyl-1-(2-methyl-1,2,4-triazol-3-yl)butyl]carbamoyl]-1H-pyrrole-3-carboxylic acid
PubChem CID124852108
Molecular FormulaC16H23N5O3
Molecular Weight333.39 g/mol
Exact Mass333.18
IUPAC Name2,4-dimethyl-5-[[(1R)-3-methyl-1-(2-methyl-1,2,4-triazol-3-yl)butyl]carbamoyl]-1H-pyrrole-3-carboxylic acid
SMILESCc1[nH]c(C(=O)N[C@H](CC(C)C)c2ncnn2C)c(C)c1C(=O)O
InChIInChI=1S/C16H23N5O3/c1-8(2)6-11(14-17-7-18-21(14)5)20-15(22)13-9(3)12(16(23)24)10(4)19-13/h7-8,11,19H,6H2,1-5H3,(H,20,22)(H,23,24)/t11-/m1/s1
InChIKeyUGRNTVMQTPNFOW-LLVKDONJSA-N
XLogP1.98
TPSA112.90 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.39
LogP ≤ 51.98
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2,4-dimethyl-5-[[(1R)-3-methyl-1-(2-methyl-1,2,4-triazol-3-yl)butyl]carbamoyl]-1H-pyrrole-3-carboxylic acid?
The IUPAC name of 2,4-dimethyl-5-[[(1R)-3-methyl-1-(2-methyl-1,2,4-triazol-3-yl)butyl]carbamoyl]-1H-pyrrole-3-carboxylic acid (CID 124852108) is 2,4-dimethyl-5-[[(1R)-3-methyl-1-(2-methyl-1,2,4-triazol-3-yl)butyl]carbamoyl]-1H-pyrrole-3-carboxylic acid.
What is the SMILES notation for 2,4-dimethyl-5-[[(1R)-3-methyl-1-(2-methyl-1,2,4-triazol-3-yl)butyl]carbamoyl]-1H-pyrrole-3-carboxylic acid?
The canonical SMILES for 2,4-dimethyl-5-[[(1R)-3-methyl-1-(2-methyl-1,2,4-triazol-3-yl)butyl]carbamoyl]-1H-pyrrole-3-carboxylic acid is Cc1[nH]c(C(=O)N[C@H](CC(C)C)c2ncnn2C)c(C)c1C(=O)O.
What is the InChIKey of 2,4-dimethyl-5-[[(1R)-3-methyl-1-(2-methyl-1,2,4-triazol-3-yl)butyl]carbamoyl]-1H-pyrrole-3-carboxylic acid?
The InChIKey is UGRNTVMQTPNFOW-LLVKDONJSA-N. The full InChI is InChI=1S/C16H23N5O3/c1-8(2)6-11(14-17-7-18-21(14)5)20-15(22)13-9(3)12(16(23)24)10(4)19-13/h7-8,11,19H,6H2,1-5H3,(H,20,22)(H,23,24)/t11-/m1/s1.
What are the key properties of 2,4-dimethyl-5-[[(1R)-3-methyl-1-(2-methyl-1,2,4-triazol-3-yl)butyl]carbamoyl]-1H-pyrrole-3-carboxylic acid?
2,4-dimethyl-5-[[(1R)-3-methyl-1-(2-methyl-1,2,4-triazol-3-yl)butyl]carbamoyl]-1H-pyrrole-3-carboxylic acid has a molecular weight of 333.39 g/mol, XLogP of 1.98, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2,4-dimethyl-5-[[(1R)-3-methyl-1-(2-methyl-1,2,4-triazol-3-yl)butyl]carbamoyl]-1H-pyrrole-3-carboxylic acid is sourced from PubChem (CID 124852108), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).