cis-(1R,3S)-3-[[4-(6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-ylmethyl)phenyl]carbamoyl]-2,2-dimethylcyclopropane-1-carboxylic acid

C19H22N4O3 — CID 122066503

IUPACcis-(1R,3S)-3-[[4-(6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-ylmethyl)phenyl]carbamoyl]-2,2-dimethylcyclopropane-1-carboxylic acid
SMILESCC1(C)[C@H](C(=O)O)[C@@H]1C(=O)Nc1ccc(Cc2nnc3n2CCC3)cc1
InChIInChI=1S/C19H22N4O3/c1-19(2)15(16(19)18(25)26)17(24)20-12-7-5-11(6-8-12)10-14-22-21-13-4-3-9-23(13)14/h5-8,15-16H,3-4,9-10H2,1-2H3,(H,20,24)(H,25,26)/t15-,16+/m1/s1
InChIKeyPZFMSIIWPSZZSV-CVEARBPZSA-N
MW354.41 g/mol
LogP2.11
Rot. Bonds5

About cis-(1R,3S)-3-[[4-(6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-ylmethyl)phenyl]carbamoyl]-2,2-dimethylcyclopropane-1-carboxylic acid

cis-(1R,3S)-3-[[4-(6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-ylmethyl)phenyl]carbamoyl]-2,2-dimethylcyclopropane-1-carboxylic acid (PubChem CID 122066503) has the molecular formula C19H22N4O3 and a molecular weight of 354.41 g/mol. Its IUPAC name is cis-(1R,3S)-3-[[4-(6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-ylmethyl)phenyl]carbamoyl]-2,2-dimethylcyclopropane-1-carboxylic acid.

Molecular Properties

Compound Namecis-(1R,3S)-3-[[4-(6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-ylmethyl)phenyl]carbamoyl]-2,2-dimethylcyclopropane-1-carboxylic acid
PubChem CID122066503
Molecular FormulaC19H22N4O3
Molecular Weight354.41 g/mol
Exact Mass354.17
IUPAC Namecis-(1R,3S)-3-[[4-(6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-ylmethyl)phenyl]carbamoyl]-2,2-dimethylcyclopropane-1-carboxylic acid
SMILESCC1(C)[C@H](C(=O)O)[C@@H]1C(=O)Nc1ccc(Cc2nnc3n2CCC3)cc1
InChIInChI=1S/C19H22N4O3/c1-19(2)15(16(19)18(25)26)17(24)20-12-7-5-11(6-8-12)10-14-22-21-13-4-3-9-23(13)14/h5-8,15-16H,3-4,9-10H2,1-2H3,(H,20,24)(H,25,26)/t15-,16+/m1/s1
InChIKeyPZFMSIIWPSZZSV-CVEARBPZSA-N
XLogP2.11
TPSA97.11 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.41
LogP ≤ 52.11
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze cis-(1R,3S)-3-[[4-(6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-ylmethyl)phenyl]carbamoyl]-2,2-dimethylcyclopropane-1-carboxylic acid with MolForge

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Related Compounds

N-[4-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylmethyl)phenyl]benzamide
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CID 56763363
1-[4-(6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-ylmethyl)phenyl]-3-(2-ethylpyrimidin-5-yl)urea
CID 154754410
1-(2-amino-2-oxoethyl)-N-[4-(6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-ylmethyl)phenyl]triazole-4-carboxamide
CID 126771645
cis-(1R,3S)-2,2-dimethyl-3-[[4-(3-oxo-3-pyrrolidin-1-ylpropyl)phenyl]carbamoyl]cyclopropane-1-carboxylic acid
CID 122099603
2-(6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-ylmethyl)-1-(4-ethylphenyl)guanidine
CID 119117949
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CID 155950033
1-(6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-ylmethyl)-3-(4-methylphenyl)urea
CID 17469528
3-benzyl-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepine
CID 657668
trans-(1S,3S)-3-[[1-(cyclopropanecarbonyl)-3,4-dihydro-2H-quinolin-7-yl]carbamoyl]-2,2-dimethylcyclopropane-1-carboxylic acid
CID 95391466
2,2-dimethyl-3-[(4-methylphenyl)carbamoyl]cyclopropane-1-carboxylic acid
CID 64836698
4-(6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-ylmethyl)-N-[(1-propan-2-ylpyrazol-4-yl)methyl]aniline
CID 99834112

Frequently Asked Questions

What is the IUPAC name of cis-(1R,3S)-3-[[4-(6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-ylmethyl)phenyl]carbamoyl]-2,2-dimethylcyclopropane-1-carboxylic acid?
The IUPAC name of cis-(1R,3S)-3-[[4-(6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-ylmethyl)phenyl]carbamoyl]-2,2-dimethylcyclopropane-1-carboxylic acid (CID 122066503) is cis-(1R,3S)-3-[[4-(6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-ylmethyl)phenyl]carbamoyl]-2,2-dimethylcyclopropane-1-carboxylic acid.
What is the SMILES notation for cis-(1R,3S)-3-[[4-(6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-ylmethyl)phenyl]carbamoyl]-2,2-dimethylcyclopropane-1-carboxylic acid?
The canonical SMILES for cis-(1R,3S)-3-[[4-(6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-ylmethyl)phenyl]carbamoyl]-2,2-dimethylcyclopropane-1-carboxylic acid is CC1(C)[C@H](C(=O)O)[C@@H]1C(=O)Nc1ccc(Cc2nnc3n2CCC3)cc1.
What is the InChIKey of cis-(1R,3S)-3-[[4-(6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-ylmethyl)phenyl]carbamoyl]-2,2-dimethylcyclopropane-1-carboxylic acid?
The InChIKey is PZFMSIIWPSZZSV-CVEARBPZSA-N. The full InChI is InChI=1S/C19H22N4O3/c1-19(2)15(16(19)18(25)26)17(24)20-12-7-5-11(6-8-12)10-14-22-21-13-4-3-9-23(13)14/h5-8,15-16H,3-4,9-10H2,1-2H3,(H,20,24)(H,25,26)/t15-,16+/m1/s1.
What are the key properties of cis-(1R,3S)-3-[[4-(6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-ylmethyl)phenyl]carbamoyl]-2,2-dimethylcyclopropane-1-carboxylic acid?
cis-(1R,3S)-3-[[4-(6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-ylmethyl)phenyl]carbamoyl]-2,2-dimethylcyclopropane-1-carboxylic acid has a molecular weight of 354.41 g/mol, XLogP of 2.11, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for cis-(1R,3S)-3-[[4-(6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-ylmethyl)phenyl]carbamoyl]-2,2-dimethylcyclopropane-1-carboxylic acid is sourced from PubChem (CID 122066503), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).