[(S)-cyano(cyclohexyl)methyl] (3S)-3-carbamoyl-2-phenyl-3,4-dihydropyrazole-5-carboxylate

C19H22N4O3 — CID 99781150

IUPAC[(S)-cyano(cyclohexyl)methyl] (3S)-3-carbamoyl-2-phenyl-3,4-dihydropyrazole-5-carboxylate
SMILESN#C[C@@H](OC(=O)C1=NN(c2ccccc2)[C@H](C(N)=O)C1)C1CCCCC1
InChIInChI=1S/C19H22N4O3/c20-12-17(13-7-3-1-4-8-13)26-19(25)15-11-16(18(21)24)23(22-15)14-9-5-2-6-10-14/h2,5-6,9-10,13,16-17H,1,3-4,7-8,11H2,(H2,21,24)/t16-,17+/m0/s1
InChIKeyXIRGMQHLSSWHRD-DLBZAZTESA-N
MW354.41 g/mol
LogP2.12
Rot. Bonds5

About [(S)-cyano(cyclohexyl)methyl] (3S)-3-carbamoyl-2-phenyl-3,4-dihydropyrazole-5-carboxylate

[(S)-cyano(cyclohexyl)methyl] (3S)-3-carbamoyl-2-phenyl-3,4-dihydropyrazole-5-carboxylate (PubChem CID 99781150) has the molecular formula C19H22N4O3 and a molecular weight of 354.41 g/mol. Its IUPAC name is [(S)-cyano(cyclohexyl)methyl] (3S)-3-carbamoyl-2-phenyl-3,4-dihydropyrazole-5-carboxylate.

Molecular Properties

Compound Name[(S)-cyano(cyclohexyl)methyl] (3S)-3-carbamoyl-2-phenyl-3,4-dihydropyrazole-5-carboxylate
PubChem CID99781150
Molecular FormulaC19H22N4O3
Molecular Weight354.41 g/mol
Exact Mass354.17
IUPAC Name[(S)-cyano(cyclohexyl)methyl] (3S)-3-carbamoyl-2-phenyl-3,4-dihydropyrazole-5-carboxylate
SMILESN#C[C@@H](OC(=O)C1=NN(c2ccccc2)[C@H](C(N)=O)C1)C1CCCCC1
InChIInChI=1S/C19H22N4O3/c20-12-17(13-7-3-1-4-8-13)26-19(25)15-11-16(18(21)24)23(22-15)14-9-5-2-6-10-14/h2,5-6,9-10,13,16-17H,1,3-4,7-8,11H2,(H2,21,24)/t16-,17+/m0/s1
InChIKeyXIRGMQHLSSWHRD-DLBZAZTESA-N
XLogP2.12
TPSA108.78 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.41
LogP ≤ 52.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of [(S)-cyano(cyclohexyl)methyl] (3S)-3-carbamoyl-2-phenyl-3,4-dihydropyrazole-5-carboxylate?
The IUPAC name of [(S)-cyano(cyclohexyl)methyl] (3S)-3-carbamoyl-2-phenyl-3,4-dihydropyrazole-5-carboxylate (CID 99781150) is [(S)-cyano(cyclohexyl)methyl] (3S)-3-carbamoyl-2-phenyl-3,4-dihydropyrazole-5-carboxylate.
What is the SMILES notation for [(S)-cyano(cyclohexyl)methyl] (3S)-3-carbamoyl-2-phenyl-3,4-dihydropyrazole-5-carboxylate?
The canonical SMILES for [(S)-cyano(cyclohexyl)methyl] (3S)-3-carbamoyl-2-phenyl-3,4-dihydropyrazole-5-carboxylate is N#C[C@@H](OC(=O)C1=NN(c2ccccc2)[C@H](C(N)=O)C1)C1CCCCC1.
What is the InChIKey of [(S)-cyano(cyclohexyl)methyl] (3S)-3-carbamoyl-2-phenyl-3,4-dihydropyrazole-5-carboxylate?
The InChIKey is XIRGMQHLSSWHRD-DLBZAZTESA-N. The full InChI is InChI=1S/C19H22N4O3/c20-12-17(13-7-3-1-4-8-13)26-19(25)15-11-16(18(21)24)23(22-15)14-9-5-2-6-10-14/h2,5-6,9-10,13,16-17H,1,3-4,7-8,11H2,(H2,21,24)/t16-,17+/m0/s1.
What are the key properties of [(S)-cyano(cyclohexyl)methyl] (3S)-3-carbamoyl-2-phenyl-3,4-dihydropyrazole-5-carboxylate?
[(S)-cyano(cyclohexyl)methyl] (3S)-3-carbamoyl-2-phenyl-3,4-dihydropyrazole-5-carboxylate has a molecular weight of 354.41 g/mol, XLogP of 2.12, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(S)-cyano(cyclohexyl)methyl] (3S)-3-carbamoyl-2-phenyl-3,4-dihydropyrazole-5-carboxylate is sourced from PubChem (CID 99781150), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).