trans-(1S,2S)-2-[(3-carbamoyl-1-ethylpyrazol-4-yl)carbamoyl]cyclohexane-1-carboxylic acid

C14H20N4O4 — CID 51851333

IUPACtrans-(1S,2S)-2-[(3-carbamoyl-1-ethylpyrazol-4-yl)carbamoyl]cyclohexane-1-carboxylic acid
SMILESCCn1cc(NC(=O)[C@H]2CCCC[C@@H]2C(=O)O)c(C(N)=O)n1
InChIInChI=1S/C14H20N4O4/c1-2-18-7-10(11(17-18)12(15)19)16-13(20)8-5-3-4-6-9(8)14(21)22/h7-9H,2-6H2,1H3,(H2,15,19)(H,16,20)(H,21,22)/t8-,9-/m0/s1
InChIKeyZFIUTISUNPNCGM-IUCAKERBSA-N
MW308.34 g/mol
LogP0.83
Rot. Bonds5

About trans-(1S,2S)-2-[(3-carbamoyl-1-ethylpyrazol-4-yl)carbamoyl]cyclohexane-1-carboxylic acid

trans-(1S,2S)-2-[(3-carbamoyl-1-ethylpyrazol-4-yl)carbamoyl]cyclohexane-1-carboxylic acid (PubChem CID 51851333) has the molecular formula C14H20N4O4 and a molecular weight of 308.34 g/mol. Its IUPAC name is trans-(1S,2S)-2-[(3-carbamoyl-1-ethylpyrazol-4-yl)carbamoyl]cyclohexane-1-carboxylic acid.

Molecular Properties

Compound Nametrans-(1S,2S)-2-[(3-carbamoyl-1-ethylpyrazol-4-yl)carbamoyl]cyclohexane-1-carboxylic acid
PubChem CID51851333
Molecular FormulaC14H20N4O4
Molecular Weight308.34 g/mol
Exact Mass308.15
IUPAC Nametrans-(1S,2S)-2-[(3-carbamoyl-1-ethylpyrazol-4-yl)carbamoyl]cyclohexane-1-carboxylic acid
SMILESCCn1cc(NC(=O)[C@H]2CCCC[C@@H]2C(=O)O)c(C(N)=O)n1
InChIInChI=1S/C14H20N4O4/c1-2-18-7-10(11(17-18)12(15)19)16-13(20)8-5-3-4-6-9(8)14(21)22/h7-9H,2-6H2,1H3,(H2,15,19)(H,16,20)(H,21,22)/t8-,9-/m0/s1
InChIKeyZFIUTISUNPNCGM-IUCAKERBSA-N
XLogP0.83
TPSA127.31 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.34
LogP ≤ 50.83
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Related Compounds

(1R,2R,3S,4R)-3-[(3-carbamoyl-1-ethylpyrazol-4-yl)carbamoyl]bicyclo[2.2.1]hept-5-ene-2-carboxylic acid
CID 124831438
4-(cyclohexanecarbonylamino)-1-ethyl-N-methylpyrazole-3-carboxamide
CID 19410874
(2S,3S)-3-[[3-(cyclopentylcarbamoyl)-1-ethylpyrazol-4-yl]carbamoyl]bicyclo[2.2.2]octane-2-carboxylic acid
CID 40619004
(2R,3S)-3-[[3-(cyclopentylcarbamoyl)-1-ethylpyrazol-4-yl]carbamoyl]bicyclo[2.2.2]octane-2-carboxylic acid
CID 40619006
4-(cyclohexanecarbonylamino)-1-ethyl-N-phenylpyrazole-3-carboxamide
CID 19404792
1-ethyl-4-formamidopyrazole-3-carboxamide
CID 4777031
(1S,2S,3R,4S)-3-[[3-(cyclopentylcarbamoyl)-1-ethylpyrazol-4-yl]carbamoyl]bicyclo[2.2.1]heptane-2-carboxylic acid
CID 98293473
3-[[1-ethyl-3-(methylcarbamoyl)pyrazol-4-yl]carbamoyl]-7-oxabicyclo[2.2.1]heptane-2-carboxylic acid
CID 17024247
(1S,2R,3S,4S)-3-[[1-ethyl-3-(methylcarbamoyl)pyrazol-4-yl]carbamoyl]-7-oxabicyclo[2.2.1]heptane-2-carboxylic acid
CID 98273768
(1R,2S,3S,4S)-3-[[3-(cyclopentylcarbamoyl)-1-ethylpyrazol-4-yl]carbamoyl]bicyclo[2.2.1]hept-5-ene-2-carboxylic acid
CID 51423416
(1S,2S,3S,4R)-3-[[3-(cyclohexylcarbamoyl)-1-ethylpyrazol-4-yl]carbamoyl]bicyclo[2.2.1]heptane-2-carboxylic acid
CID 40619020
trans-(1R,2R)-2-[[1-[(1-ethylpyrazol-4-yl)methyl]pyrazol-4-yl]carbamoyl]cyclohexane-1-carboxylic acid
CID 51392378

Frequently Asked Questions

What is the IUPAC name of trans-(1S,2S)-2-[(3-carbamoyl-1-ethylpyrazol-4-yl)carbamoyl]cyclohexane-1-carboxylic acid?
The IUPAC name of trans-(1S,2S)-2-[(3-carbamoyl-1-ethylpyrazol-4-yl)carbamoyl]cyclohexane-1-carboxylic acid (CID 51851333) is trans-(1S,2S)-2-[(3-carbamoyl-1-ethylpyrazol-4-yl)carbamoyl]cyclohexane-1-carboxylic acid.
What is the SMILES notation for trans-(1S,2S)-2-[(3-carbamoyl-1-ethylpyrazol-4-yl)carbamoyl]cyclohexane-1-carboxylic acid?
The canonical SMILES for trans-(1S,2S)-2-[(3-carbamoyl-1-ethylpyrazol-4-yl)carbamoyl]cyclohexane-1-carboxylic acid is CCn1cc(NC(=O)[C@H]2CCCC[C@@H]2C(=O)O)c(C(N)=O)n1.
What is the InChIKey of trans-(1S,2S)-2-[(3-carbamoyl-1-ethylpyrazol-4-yl)carbamoyl]cyclohexane-1-carboxylic acid?
The InChIKey is ZFIUTISUNPNCGM-IUCAKERBSA-N. The full InChI is InChI=1S/C14H20N4O4/c1-2-18-7-10(11(17-18)12(15)19)16-13(20)8-5-3-4-6-9(8)14(21)22/h7-9H,2-6H2,1H3,(H2,15,19)(H,16,20)(H,21,22)/t8-,9-/m0/s1.
What are the key properties of trans-(1S,2S)-2-[(3-carbamoyl-1-ethylpyrazol-4-yl)carbamoyl]cyclohexane-1-carboxylic acid?
trans-(1S,2S)-2-[(3-carbamoyl-1-ethylpyrazol-4-yl)carbamoyl]cyclohexane-1-carboxylic acid has a molecular weight of 308.34 g/mol, XLogP of 0.83, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for trans-(1S,2S)-2-[(3-carbamoyl-1-ethylpyrazol-4-yl)carbamoyl]cyclohexane-1-carboxylic acid is sourced from PubChem (CID 51851333), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).