cis-(1S,3R)-2,2-dimethyl-3-[1-(2-pyrazol-1-ylphenyl)ethylcarbamoyl]cyclopropane-1-carboxylic acid

C18H21N3O3 — CID 122065752

IUPACcis-(1S,3R)-2,2-dimethyl-3-[1-(2-pyrazol-1-ylphenyl)ethylcarbamoyl]cyclopropane-1-carboxylic acid
SMILESCC(NC(=O)[C@@H]1[C@H](C(=O)O)C1(C)C)c1ccccc1-n1cccn1
InChIInChI=1S/C18H21N3O3/c1-11(20-16(22)14-15(17(23)24)18(14,2)3)12-7-4-5-8-13(12)21-10-6-9-19-21/h4-11,14-15H,1-3H3,(H,20,22)(H,23,24)/t11?,14-,15+/m0/s1
InChIKeyFICLONVWYDZKMA-YUIIUQSRSA-N
MW327.38 g/mol
LogP2.41
Rot. Bonds5

About cis-(1S,3R)-2,2-dimethyl-3-[1-(2-pyrazol-1-ylphenyl)ethylcarbamoyl]cyclopropane-1-carboxylic acid

cis-(1S,3R)-2,2-dimethyl-3-[1-(2-pyrazol-1-ylphenyl)ethylcarbamoyl]cyclopropane-1-carboxylic acid (PubChem CID 122065752) has the molecular formula C18H21N3O3 and a molecular weight of 327.38 g/mol. Its IUPAC name is cis-(1S,3R)-2,2-dimethyl-3-[1-(2-pyrazol-1-ylphenyl)ethylcarbamoyl]cyclopropane-1-carboxylic acid.

Molecular Properties

Compound Namecis-(1S,3R)-2,2-dimethyl-3-[1-(2-pyrazol-1-ylphenyl)ethylcarbamoyl]cyclopropane-1-carboxylic acid
PubChem CID122065752
Molecular FormulaC18H21N3O3
Molecular Weight327.38 g/mol
Exact Mass327.16
IUPAC Namecis-(1S,3R)-2,2-dimethyl-3-[1-(2-pyrazol-1-ylphenyl)ethylcarbamoyl]cyclopropane-1-carboxylic acid
SMILESCC(NC(=O)[C@@H]1[C@H](C(=O)O)C1(C)C)c1ccccc1-n1cccn1
InChIInChI=1S/C18H21N3O3/c1-11(20-16(22)14-15(17(23)24)18(14,2)3)12-7-4-5-8-13(12)21-10-6-9-19-21/h4-11,14-15H,1-3H3,(H,20,22)(H,23,24)/t11?,14-,15+/m0/s1
InChIKeyFICLONVWYDZKMA-YUIIUQSRSA-N
XLogP2.41
TPSA84.22 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.38
LogP ≤ 52.41
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze cis-(1S,3R)-2,2-dimethyl-3-[1-(2-pyrazol-1-ylphenyl)ethylcarbamoyl]cyclopropane-1-carboxylic acid with MolForge

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Related Compounds

1-[1-(2-pyrazol-1-ylphenyl)ethylcarbamoyl]cyclopropane-1-carboxylic acid
CID 120550077
2-methyl-3-oxo-3-[1-(2-pyrazol-1-ylphenyl)ethylamino]propanoic acid
CID 122065751
3-amino-N-[1-(2-pyrazol-1-ylphenyl)ethyl]bicyclo[2.2.1]heptane-2-carboxamide
CID 119781657
N-[1-(2-pyrazol-1-ylphenyl)ethyl]pyrrolidine-3-carboxamide;hydrochloride
CID 119781688
2,2-dimethyl-3-(1-phenylethylcarbamoyl)cyclopropane-1-carboxylic acid
CID 64835939
1-amino-N-[1-(2-pyrazol-1-ylphenyl)ethyl]cyclopentane-1-carboxamide;hydrochloride
CID 119322482
2,2-dimethyl-3-[[(1S)-1-pyridin-2-ylethyl]carbamoyl]cyclopropane-1-carboxylic acid
CID 81399588
N-propan-2-yl-2-[[(1S)-1-(2-pyrazol-1-ylphenyl)ethyl]amino]acetamide
CID 97085171
3-methyl-N-[1-(2-pyrazol-1-ylphenyl)ethyl]oxane-3-carboxamide
CID 136521990
3-methyl-N-[1-(2-pyrazol-1-ylphenyl)ethyl]pyridine-2-carboxamide
CID 91773190
1-[(1S,2R)-2-hydroxycyclohexyl]-3-[(1S)-1-(2-pyrazol-1-ylphenyl)ethyl]urea
CID 124777004
2-oxo-N-[1-(2-pyrazol-1-ylphenyl)ethyl]-1H-quinoline-4-carboxamide
CID 72873584

Frequently Asked Questions

What is the IUPAC name of cis-(1S,3R)-2,2-dimethyl-3-[1-(2-pyrazol-1-ylphenyl)ethylcarbamoyl]cyclopropane-1-carboxylic acid?
The IUPAC name of cis-(1S,3R)-2,2-dimethyl-3-[1-(2-pyrazol-1-ylphenyl)ethylcarbamoyl]cyclopropane-1-carboxylic acid (CID 122065752) is cis-(1S,3R)-2,2-dimethyl-3-[1-(2-pyrazol-1-ylphenyl)ethylcarbamoyl]cyclopropane-1-carboxylic acid.
What is the SMILES notation for cis-(1S,3R)-2,2-dimethyl-3-[1-(2-pyrazol-1-ylphenyl)ethylcarbamoyl]cyclopropane-1-carboxylic acid?
The canonical SMILES for cis-(1S,3R)-2,2-dimethyl-3-[1-(2-pyrazol-1-ylphenyl)ethylcarbamoyl]cyclopropane-1-carboxylic acid is CC(NC(=O)[C@@H]1[C@H](C(=O)O)C1(C)C)c1ccccc1-n1cccn1.
What is the InChIKey of cis-(1S,3R)-2,2-dimethyl-3-[1-(2-pyrazol-1-ylphenyl)ethylcarbamoyl]cyclopropane-1-carboxylic acid?
The InChIKey is FICLONVWYDZKMA-YUIIUQSRSA-N. The full InChI is InChI=1S/C18H21N3O3/c1-11(20-16(22)14-15(17(23)24)18(14,2)3)12-7-4-5-8-13(12)21-10-6-9-19-21/h4-11,14-15H,1-3H3,(H,20,22)(H,23,24)/t11?,14-,15+/m0/s1.
What are the key properties of cis-(1S,3R)-2,2-dimethyl-3-[1-(2-pyrazol-1-ylphenyl)ethylcarbamoyl]cyclopropane-1-carboxylic acid?
cis-(1S,3R)-2,2-dimethyl-3-[1-(2-pyrazol-1-ylphenyl)ethylcarbamoyl]cyclopropane-1-carboxylic acid has a molecular weight of 327.38 g/mol, XLogP of 2.41, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for cis-(1S,3R)-2,2-dimethyl-3-[1-(2-pyrazol-1-ylphenyl)ethylcarbamoyl]cyclopropane-1-carboxylic acid is sourced from PubChem (CID 122065752), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).