cis-(1R,3S)-2,2-dimethyl-3-[[4-(pyrazol-1-ylmethyl)phenyl]methylcarbamoyl]cyclopropane-1-carboxylic acid

C18H21N3O3 — CID 122099583

IUPACcis-(1R,3S)-2,2-dimethyl-3-[[4-(pyrazol-1-ylmethyl)phenyl]methylcarbamoyl]cyclopropane-1-carboxylic acid
SMILESCC1(C)[C@H](C(=O)O)[C@@H]1C(=O)NCc1ccc(Cn2cccn2)cc1
InChIInChI=1S/C18H21N3O3/c1-18(2)14(15(18)17(23)24)16(22)19-10-12-4-6-13(7-5-12)11-21-9-3-8-20-21/h3-9,14-15H,10-11H2,1-2H3,(H,19,22)(H,23,24)/t14-,15+/m1/s1
InChIKeyXPOALDKOLOCDHT-CABCVRRESA-N
MW327.38 g/mol
LogP1.90
Rot. Bonds6

About cis-(1R,3S)-2,2-dimethyl-3-[[4-(pyrazol-1-ylmethyl)phenyl]methylcarbamoyl]cyclopropane-1-carboxylic acid

cis-(1R,3S)-2,2-dimethyl-3-[[4-(pyrazol-1-ylmethyl)phenyl]methylcarbamoyl]cyclopropane-1-carboxylic acid (PubChem CID 122099583) has the molecular formula C18H21N3O3 and a molecular weight of 327.38 g/mol. Its IUPAC name is cis-(1R,3S)-2,2-dimethyl-3-[[4-(pyrazol-1-ylmethyl)phenyl]methylcarbamoyl]cyclopropane-1-carboxylic acid.

Molecular Properties

Compound Namecis-(1R,3S)-2,2-dimethyl-3-[[4-(pyrazol-1-ylmethyl)phenyl]methylcarbamoyl]cyclopropane-1-carboxylic acid
PubChem CID122099583
Molecular FormulaC18H21N3O3
Molecular Weight327.38 g/mol
Exact Mass327.16
IUPAC Namecis-(1R,3S)-2,2-dimethyl-3-[[4-(pyrazol-1-ylmethyl)phenyl]methylcarbamoyl]cyclopropane-1-carboxylic acid
SMILESCC1(C)[C@H](C(=O)O)[C@@H]1C(=O)NCc1ccc(Cn2cccn2)cc1
InChIInChI=1S/C18H21N3O3/c1-18(2)14(15(18)17(23)24)16(22)19-10-12-4-6-13(7-5-12)11-21-9-3-8-20-21/h3-9,14-15H,10-11H2,1-2H3,(H,19,22)(H,23,24)/t14-,15+/m1/s1
InChIKeyXPOALDKOLOCDHT-CABCVRRESA-N
XLogP1.90
TPSA84.22 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.38
LogP ≤ 51.90
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze cis-(1R,3S)-2,2-dimethyl-3-[[4-(pyrazol-1-ylmethyl)phenyl]methylcarbamoyl]cyclopropane-1-carboxylic acid with MolForge

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Related Compounds

cis-(1R,3S)-2,2-dimethyl-3-[[2-(pyrazol-1-ylmethyl)phenyl]methylcarbamoyl]cyclopropane-1-carboxylic acid
CID 122065237
cis-(1R,3S)-3-[(1-benzylpyrazol-4-yl)methylcarbamoyl]-2,2-dimethylcyclopropane-1-carboxylic acid
CID 122065323
cis-(1R,3S)-3-[(4-chlorophenyl)methylcarbamoyl]-2,2-dimethylcyclopropane-1-carboxylic acid
CID 114091534
2-methylsulfanyl-N-[[4-(pyrazol-1-ylmethyl)phenyl]methyl]acetamide
CID 47125027
(2R,3S)-2-methyl-N-[[4-(pyrazol-1-ylmethyl)phenyl]methyl]morpholine-3-carboxamide;hydrochloride
CID 120924763
(3R,4S)-4-(1-methylpyrazol-4-yl)-N-[[4-(pyrazol-1-ylmethyl)phenyl]methyl]pyrrolidine-3-carboxamide;hydrochloride
CID 120924767
1-(4-propylphenyl)-3-[[4-(pyrazol-1-ylmethyl)phenyl]methyl]urea
CID 112824919
(2R,4S)-4-hydroxy-N-[[4-(pyrazol-1-ylmethyl)phenyl]methyl]pyrrolidine-2-carboxamide
CID 125138990
3-phenyl-N-[[4-(pyrazol-1-ylmethyl)phenyl]methyl]pyrazolidine-4-carboxamide
CID 52975448
4-(pyrazol-1-ylmethyl)-N-(pyridin-4-ylmethyl)benzamide
CID 18136267
2,2-dimethyl-3-(2-methylprop-1-enyl)-N-[[2-(pyrazol-1-ylmethyl)phenyl]methyl]cyclopropane-1-carboxamide
CID 51281385
N-[[4-(pyrazol-1-ylmethyl)phenyl]methyl]morpholine-2-carboxamide
CID 119727025

Frequently Asked Questions

What is the IUPAC name of cis-(1R,3S)-2,2-dimethyl-3-[[4-(pyrazol-1-ylmethyl)phenyl]methylcarbamoyl]cyclopropane-1-carboxylic acid?
The IUPAC name of cis-(1R,3S)-2,2-dimethyl-3-[[4-(pyrazol-1-ylmethyl)phenyl]methylcarbamoyl]cyclopropane-1-carboxylic acid (CID 122099583) is cis-(1R,3S)-2,2-dimethyl-3-[[4-(pyrazol-1-ylmethyl)phenyl]methylcarbamoyl]cyclopropane-1-carboxylic acid.
What is the SMILES notation for cis-(1R,3S)-2,2-dimethyl-3-[[4-(pyrazol-1-ylmethyl)phenyl]methylcarbamoyl]cyclopropane-1-carboxylic acid?
The canonical SMILES for cis-(1R,3S)-2,2-dimethyl-3-[[4-(pyrazol-1-ylmethyl)phenyl]methylcarbamoyl]cyclopropane-1-carboxylic acid is CC1(C)[C@H](C(=O)O)[C@@H]1C(=O)NCc1ccc(Cn2cccn2)cc1.
What is the InChIKey of cis-(1R,3S)-2,2-dimethyl-3-[[4-(pyrazol-1-ylmethyl)phenyl]methylcarbamoyl]cyclopropane-1-carboxylic acid?
The InChIKey is XPOALDKOLOCDHT-CABCVRRESA-N. The full InChI is InChI=1S/C18H21N3O3/c1-18(2)14(15(18)17(23)24)16(22)19-10-12-4-6-13(7-5-12)11-21-9-3-8-20-21/h3-9,14-15H,10-11H2,1-2H3,(H,19,22)(H,23,24)/t14-,15+/m1/s1.
What are the key properties of cis-(1R,3S)-2,2-dimethyl-3-[[4-(pyrazol-1-ylmethyl)phenyl]methylcarbamoyl]cyclopropane-1-carboxylic acid?
cis-(1R,3S)-2,2-dimethyl-3-[[4-(pyrazol-1-ylmethyl)phenyl]methylcarbamoyl]cyclopropane-1-carboxylic acid has a molecular weight of 327.38 g/mol, XLogP of 1.90, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for cis-(1R,3S)-2,2-dimethyl-3-[[4-(pyrazol-1-ylmethyl)phenyl]methylcarbamoyl]cyclopropane-1-carboxylic acid is sourced from PubChem (CID 122099583), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).