trans-(1S,2S)-2-[2-(4-pyrazol-1-ylphenyl)ethylcarbamoyl]cyclopropane-1-carboxylic acid

C16H17N3O3 — CID 125153839

IUPACtrans-(1S,2S)-2-[2-(4-pyrazol-1-ylphenyl)ethylcarbamoyl]cyclopropane-1-carboxylic acid
SMILESO=C(O)[C@H]1C[C@@H]1C(=O)NCCc1ccc(-n2cccn2)cc1
InChIInChI=1S/C16H17N3O3/c20-15(13-10-14(13)16(21)22)17-8-6-11-2-4-12(5-3-11)19-9-1-7-18-19/h1-5,7,9,13-14H,6,8,10H2,(H,17,20)(H,21,22)/t13-,14-/m0/s1
InChIKeyWXBDNUYFRGLPMD-KBPBESRZSA-N
MW299.33 g/mol
LogP1.25
Rot. Bonds6

About trans-(1S,2S)-2-[2-(4-pyrazol-1-ylphenyl)ethylcarbamoyl]cyclopropane-1-carboxylic acid

trans-(1S,2S)-2-[2-(4-pyrazol-1-ylphenyl)ethylcarbamoyl]cyclopropane-1-carboxylic acid (PubChem CID 125153839) has the molecular formula C16H17N3O3 and a molecular weight of 299.33 g/mol. Its IUPAC name is trans-(1S,2S)-2-[2-(4-pyrazol-1-ylphenyl)ethylcarbamoyl]cyclopropane-1-carboxylic acid.

Molecular Properties

Compound Nametrans-(1S,2S)-2-[2-(4-pyrazol-1-ylphenyl)ethylcarbamoyl]cyclopropane-1-carboxylic acid
PubChem CID125153839
Molecular FormulaC16H17N3O3
Molecular Weight299.33 g/mol
Exact Mass299.13
IUPAC Nametrans-(1S,2S)-2-[2-(4-pyrazol-1-ylphenyl)ethylcarbamoyl]cyclopropane-1-carboxylic acid
SMILESO=C(O)[C@H]1C[C@@H]1C(=O)NCCc1ccc(-n2cccn2)cc1
InChIInChI=1S/C16H17N3O3/c20-15(13-10-14(13)16(21)22)17-8-6-11-2-4-12(5-3-11)19-9-1-7-18-19/h1-5,7,9,13-14H,6,8,10H2,(H,17,20)(H,21,22)/t13-,14-/m0/s1
InChIKeyWXBDNUYFRGLPMD-KBPBESRZSA-N
XLogP1.25
TPSA84.22 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.33
LogP ≤ 51.25
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

9-oxo-N-[2-(4-pyrazol-1-ylphenyl)ethyl]bicyclo[3.3.1]nonane-3-carboxamide
CID 43045641
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CID 30101763
1-(2-phenylethyl)-2-[(4-pyrazol-1-ylphenyl)methyl]guanidine
CID 111063314
1-(2-hydroxycyclohexyl)-3-[2-(4-pyrazol-1-ylphenyl)ethyl]urea
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1-(2-phenylethyl)-2-[2-(4-pyrazol-1-ylphenyl)ethyl]guanidine;hydroiodide
CID 111039641
3-hydroxy-N-[2-(4-pyrazol-1-ylphenyl)ethyl]piperidine-1-carboxamide
CID 110895552
1-(4-ethylphenyl)-5-oxo-N-[2-(4-pyrazol-1-ylphenyl)ethyl]pyrrolidine-3-carboxamide
CID 134036092
2-[(4-pyrazol-1-ylphenyl)carbamoyl]cyclobutane-1-carboxylic acid
CID 120977154
1-prop-2-enyl-3-[2-(4-pyrazol-1-ylphenyl)ethyl]urea
CID 47140200
3-(furan-2-yl)-N-[2-(4-pyrazol-1-ylphenyl)ethyl]propanamide
CID 30102772
3-phenyl-N-[2-(4-pyrazol-1-ylphenyl)ethyl]furan-2-carboxamide
CID 43045643
2-[2-(1H-pyrrol-3-yl)ethylcarbamoyl]cyclopropane-1-carboxylic acid
CID 115165433

Frequently Asked Questions

What is the IUPAC name of trans-(1S,2S)-2-[2-(4-pyrazol-1-ylphenyl)ethylcarbamoyl]cyclopropane-1-carboxylic acid?
The IUPAC name of trans-(1S,2S)-2-[2-(4-pyrazol-1-ylphenyl)ethylcarbamoyl]cyclopropane-1-carboxylic acid (CID 125153839) is trans-(1S,2S)-2-[2-(4-pyrazol-1-ylphenyl)ethylcarbamoyl]cyclopropane-1-carboxylic acid.
What is the SMILES notation for trans-(1S,2S)-2-[2-(4-pyrazol-1-ylphenyl)ethylcarbamoyl]cyclopropane-1-carboxylic acid?
The canonical SMILES for trans-(1S,2S)-2-[2-(4-pyrazol-1-ylphenyl)ethylcarbamoyl]cyclopropane-1-carboxylic acid is O=C(O)[C@H]1C[C@@H]1C(=O)NCCc1ccc(-n2cccn2)cc1.
What is the InChIKey of trans-(1S,2S)-2-[2-(4-pyrazol-1-ylphenyl)ethylcarbamoyl]cyclopropane-1-carboxylic acid?
The InChIKey is WXBDNUYFRGLPMD-KBPBESRZSA-N. The full InChI is InChI=1S/C16H17N3O3/c20-15(13-10-14(13)16(21)22)17-8-6-11-2-4-12(5-3-11)19-9-1-7-18-19/h1-5,7,9,13-14H,6,8,10H2,(H,17,20)(H,21,22)/t13-,14-/m0/s1.
What are the key properties of trans-(1S,2S)-2-[2-(4-pyrazol-1-ylphenyl)ethylcarbamoyl]cyclopropane-1-carboxylic acid?
trans-(1S,2S)-2-[2-(4-pyrazol-1-ylphenyl)ethylcarbamoyl]cyclopropane-1-carboxylic acid has a molecular weight of 299.33 g/mol, XLogP of 1.25, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for trans-(1S,2S)-2-[2-(4-pyrazol-1-ylphenyl)ethylcarbamoyl]cyclopropane-1-carboxylic acid is sourced from PubChem (CID 125153839), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).