[(1S)-1-phenylethyl] 4-[(5-methyl-1H-pyrazole-4-carbonyl)amino]cyclohexane-1-carboxylate

C20H25N3O3 — CID 155402605

IUPAC[(1S)-1-phenylethyl] 4-[(5-methyl-1H-pyrazole-4-carbonyl)amino]cyclohexane-1-carboxylate
SMILESCc1[nH]ncc1C(=O)NC1CCC(C(=O)O[C@@H](C)c2ccccc2)CC1
InChIInChI=1S/C20H25N3O3/c1-13-18(12-21-23-13)19(24)22-17-10-8-16(9-11-17)20(25)26-14(2)15-6-4-3-5-7-15/h3-7,12,14,16-17H,8-11H2,1-2H3,(H,21,23)(H,22,24)/t14-,16?,17?/m0/s1
InChIKeyCIUDSDWEZWSOAW-OOHWJJMZSA-N
MW355.44 g/mol
LogP3.31
Rot. Bonds5

About [(1S)-1-phenylethyl] 4-[(5-methyl-1H-pyrazole-4-carbonyl)amino]cyclohexane-1-carboxylate

[(1S)-1-phenylethyl] 4-[(5-methyl-1H-pyrazole-4-carbonyl)amino]cyclohexane-1-carboxylate (PubChem CID 155402605) has the molecular formula C20H25N3O3 and a molecular weight of 355.44 g/mol. Its IUPAC name is [(1S)-1-phenylethyl] 4-[(5-methyl-1H-pyrazole-4-carbonyl)amino]cyclohexane-1-carboxylate.

Molecular Properties

Compound Name[(1S)-1-phenylethyl] 4-[(5-methyl-1H-pyrazole-4-carbonyl)amino]cyclohexane-1-carboxylate
PubChem CID155402605
Molecular FormulaC20H25N3O3
Molecular Weight355.44 g/mol
Exact Mass355.19
IUPAC Name[(1S)-1-phenylethyl] 4-[(5-methyl-1H-pyrazole-4-carbonyl)amino]cyclohexane-1-carboxylate
SMILESCc1[nH]ncc1C(=O)NC1CCC(C(=O)O[C@@H](C)c2ccccc2)CC1
InChIInChI=1S/C20H25N3O3/c1-13-18(12-21-23-13)19(24)22-17-10-8-16(9-11-17)20(25)26-14(2)15-6-4-3-5-7-15/h3-7,12,14,16-17H,8-11H2,1-2H3,(H,21,23)(H,22,24)/t14-,16?,17?/m0/s1
InChIKeyCIUDSDWEZWSOAW-OOHWJJMZSA-N
XLogP3.31
TPSA84.08 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.44
LogP ≤ 53.31
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of [(1S)-1-phenylethyl] 4-[(5-methyl-1H-pyrazole-4-carbonyl)amino]cyclohexane-1-carboxylate?
The IUPAC name of [(1S)-1-phenylethyl] 4-[(5-methyl-1H-pyrazole-4-carbonyl)amino]cyclohexane-1-carboxylate (CID 155402605) is [(1S)-1-phenylethyl] 4-[(5-methyl-1H-pyrazole-4-carbonyl)amino]cyclohexane-1-carboxylate.
What is the SMILES notation for [(1S)-1-phenylethyl] 4-[(5-methyl-1H-pyrazole-4-carbonyl)amino]cyclohexane-1-carboxylate?
The canonical SMILES for [(1S)-1-phenylethyl] 4-[(5-methyl-1H-pyrazole-4-carbonyl)amino]cyclohexane-1-carboxylate is Cc1[nH]ncc1C(=O)NC1CCC(C(=O)O[C@@H](C)c2ccccc2)CC1.
What is the InChIKey of [(1S)-1-phenylethyl] 4-[(5-methyl-1H-pyrazole-4-carbonyl)amino]cyclohexane-1-carboxylate?
The InChIKey is CIUDSDWEZWSOAW-OOHWJJMZSA-N. The full InChI is InChI=1S/C20H25N3O3/c1-13-18(12-21-23-13)19(24)22-17-10-8-16(9-11-17)20(25)26-14(2)15-6-4-3-5-7-15/h3-7,12,14,16-17H,8-11H2,1-2H3,(H,21,23)(H,22,24)/t14-,16?,17?/m0/s1.
What are the key properties of [(1S)-1-phenylethyl] 4-[(5-methyl-1H-pyrazole-4-carbonyl)amino]cyclohexane-1-carboxylate?
[(1S)-1-phenylethyl] 4-[(5-methyl-1H-pyrazole-4-carbonyl)amino]cyclohexane-1-carboxylate has a molecular weight of 355.44 g/mol, XLogP of 3.31, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S)-1-phenylethyl] 4-[(5-methyl-1H-pyrazole-4-carbonyl)amino]cyclohexane-1-carboxylate is sourced from PubChem (CID 155402605), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).