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

C16H17N3O3 — CID 125119060

IUPACcis-(1R,2S)-2-[[(1S)-1-(3-pyrazol-1-ylphenyl)ethyl]carbamoyl]cyclopropane-1-carboxylic acid
SMILESC[C@H](NC(=O)[C@H]1C[C@H]1C(=O)O)c1cccc(-n2cccn2)c1
InChIInChI=1S/C16H17N3O3/c1-10(18-15(20)13-9-14(13)16(21)22)11-4-2-5-12(8-11)19-7-3-6-17-19/h2-8,10,13-14H,9H2,1H3,(H,18,20)(H,21,22)/t10-,13-,14+/m0/s1
InChIKeyMNWJNVDGSGVSRU-LEWSCRJBSA-N
MW299.33 g/mol
LogP1.77
Rot. Bonds5

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

cis-(1R,2S)-2-[[(1S)-1-(3-pyrazol-1-ylphenyl)ethyl]carbamoyl]cyclopropane-1-carboxylic acid (PubChem CID 125119060) has the molecular formula C16H17N3O3 and a molecular weight of 299.33 g/mol. Its IUPAC name is cis-(1R,2S)-2-[[(1S)-1-(3-pyrazol-1-ylphenyl)ethyl]carbamoyl]cyclopropane-1-carboxylic acid.

Molecular Properties

Compound Namecis-(1R,2S)-2-[[(1S)-1-(3-pyrazol-1-ylphenyl)ethyl]carbamoyl]cyclopropane-1-carboxylic acid
PubChem CID125119060
Molecular FormulaC16H17N3O3
Molecular Weight299.33 g/mol
Exact Mass299.13
IUPAC Namecis-(1R,2S)-2-[[(1S)-1-(3-pyrazol-1-ylphenyl)ethyl]carbamoyl]cyclopropane-1-carboxylic acid
SMILESC[C@H](NC(=O)[C@H]1C[C@H]1C(=O)O)c1cccc(-n2cccn2)c1
InChIInChI=1S/C16H17N3O3/c1-10(18-15(20)13-9-14(13)16(21)22)11-4-2-5-12(8-11)19-7-3-6-17-19/h2-8,10,13-14H,9H2,1H3,(H,18,20)(H,21,22)/t10-,13-,14+/m0/s1
InChIKeyMNWJNVDGSGVSRU-LEWSCRJBSA-N
XLogP1.77
TPSA84.22 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.33
LogP ≤ 51.77
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

(1R,2R,3R,4R)-3-[[(1S)-1-(3-pyrazol-1-ylphenyl)ethyl]carbamoyl]bicyclo[2.2.1]hept-5-ene-2-carboxylic acid
CID 124865201
(2S,4S)-2-methyl-N-[1-(3-pyrazol-1-ylphenyl)ethyl]piperidine-4-carboxamide
CID 120633546
(2R,3S)-2-methyl-N-[1-(3-pyrazol-1-ylphenyl)ethyl]morpholine-3-carboxamide
CID 120933166
3-amino-N-[1-(3-pyrazol-1-ylphenyl)ethyl]cyclopentane-1-carboxamide;hydrochloride
CID 119788707
N-[1-(3-pyrazol-1-ylphenyl)ethyl]acetamide
CID 175743985
(3R,4S)-4-(1-methylpyrazol-4-yl)-N-[1-(3-pyrazol-1-ylphenyl)ethyl]pyrrolidine-3-carboxamide
CID 120933170
(3S,4S)-1-[1-(3-pyrazol-1-ylphenyl)ethylcarbamoyl]-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid
CID 122004591
N-[1-(3-pyrazol-1-ylphenyl)ethyl]-2,3,3a,4,5,6,7,7a-octahydro-1H-indole-2-carboxamide;hydrochloride
CID 119326566
2-[1-(3-bromophenyl)ethylcarbamoyl]cyclopropane-1-carboxylic acid
CID 54868050
(2S,5R)-5-(aminomethyl)-N-[1-(3-pyrazol-1-ylphenyl)ethyl]oxolane-2-carboxamide
CID 120793588
N-[1-(3-pyrazol-1-ylphenyl)ethyl]morpholine-2-carboxamide;hydrochloride
CID 119788735
(2R)-2-methylsulfanyl-N-[(1S)-1-(3-pyrazol-1-ylphenyl)ethyl]propanamide
CID 95933671

Frequently Asked Questions

What is the IUPAC name of cis-(1R,2S)-2-[[(1S)-1-(3-pyrazol-1-ylphenyl)ethyl]carbamoyl]cyclopropane-1-carboxylic acid?
The IUPAC name of cis-(1R,2S)-2-[[(1S)-1-(3-pyrazol-1-ylphenyl)ethyl]carbamoyl]cyclopropane-1-carboxylic acid (CID 125119060) is cis-(1R,2S)-2-[[(1S)-1-(3-pyrazol-1-ylphenyl)ethyl]carbamoyl]cyclopropane-1-carboxylic acid.
What is the SMILES notation for cis-(1R,2S)-2-[[(1S)-1-(3-pyrazol-1-ylphenyl)ethyl]carbamoyl]cyclopropane-1-carboxylic acid?
The canonical SMILES for cis-(1R,2S)-2-[[(1S)-1-(3-pyrazol-1-ylphenyl)ethyl]carbamoyl]cyclopropane-1-carboxylic acid is C[C@H](NC(=O)[C@H]1C[C@H]1C(=O)O)c1cccc(-n2cccn2)c1.
What is the InChIKey of cis-(1R,2S)-2-[[(1S)-1-(3-pyrazol-1-ylphenyl)ethyl]carbamoyl]cyclopropane-1-carboxylic acid?
The InChIKey is MNWJNVDGSGVSRU-LEWSCRJBSA-N. The full InChI is InChI=1S/C16H17N3O3/c1-10(18-15(20)13-9-14(13)16(21)22)11-4-2-5-12(8-11)19-7-3-6-17-19/h2-8,10,13-14H,9H2,1H3,(H,18,20)(H,21,22)/t10-,13-,14+/m0/s1.
What are the key properties of cis-(1R,2S)-2-[[(1S)-1-(3-pyrazol-1-ylphenyl)ethyl]carbamoyl]cyclopropane-1-carboxylic acid?
cis-(1R,2S)-2-[[(1S)-1-(3-pyrazol-1-ylphenyl)ethyl]carbamoyl]cyclopropane-1-carboxylic acid has a molecular weight of 299.33 g/mol, XLogP of 1.77, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for cis-(1R,2S)-2-[[(1S)-1-(3-pyrazol-1-ylphenyl)ethyl]carbamoyl]cyclopropane-1-carboxylic acid is sourced from PubChem (CID 125119060), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).