3,5-dimethyl-1H-pyrazole;(2S)-2-[(1-phenylmethoxycarbonylcyclohexyl)amino]propanoic acid

C22H31N3O4 — CID 70043272

IUPAC3,5-dimethyl-1H-pyrazole;(2S)-2-[(1-phenylmethoxycarbonylcyclohexyl)amino]propanoic acid
SMILESC[C@H](NC1(C(=O)OCc2ccccc2)CCCCC1)C(=O)O.Cc1cc(C)[nH]n1
InChIInChI=1S/C17H23NO4.C5H8N2/c1-13(15(19)20)18-17(10-6-3-7-11-17)16(21)22-12-14-8-4-2-5-9-14;1-4-3-5(2)7-6-4/h2,4-5,8-9,13,18H,3,6-7,10-12H2,1H3,(H,19,20);3H,1-2H3,(H,6,7)/t13-;/m0./s1
InChIKeyIHTZNGAQHGOYEF-ZOWNYOTGSA-N
MW401.51 g/mol
LogP3.52
Rot. Bonds6

About 3,5-dimethyl-1H-pyrazole;(2S)-2-[(1-phenylmethoxycarbonylcyclohexyl)amino]propanoic acid

3,5-dimethyl-1H-pyrazole;(2S)-2-[(1-phenylmethoxycarbonylcyclohexyl)amino]propanoic acid (PubChem CID 70043272) has the molecular formula C22H31N3O4 and a molecular weight of 401.51 g/mol. Its IUPAC name is 3,5-dimethyl-1H-pyrazole;(2S)-2-[(1-phenylmethoxycarbonylcyclohexyl)amino]propanoic acid.

Molecular Properties

Compound Name3,5-dimethyl-1H-pyrazole;(2S)-2-[(1-phenylmethoxycarbonylcyclohexyl)amino]propanoic acid
PubChem CID70043272
Molecular FormulaC22H31N3O4
Molecular Weight401.51 g/mol
Exact Mass401.23
IUPAC Name3,5-dimethyl-1H-pyrazole;(2S)-2-[(1-phenylmethoxycarbonylcyclohexyl)amino]propanoic acid
SMILESC[C@H](NC1(C(=O)OCc2ccccc2)CCCCC1)C(=O)O.Cc1cc(C)[nH]n1
InChIInChI=1S/C17H23NO4.C5H8N2/c1-13(15(19)20)18-17(10-6-3-7-11-17)16(21)22-12-14-8-4-2-5-9-14;1-4-3-5(2)7-6-4/h2,4-5,8-9,13,18H,3,6-7,10-12H2,1H3,(H,19,20);3H,1-2H3,(H,6,7)/t13-;/m0./s1
InChIKeyIHTZNGAQHGOYEF-ZOWNYOTGSA-N
XLogP3.52
TPSA104.31 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.51
LogP ≤ 53.52
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3,5-dimethyl-1H-pyrazole;(2S)-2-[(1-phenylmethoxycarbonylcyclohexyl)amino]propanoic acid?
The IUPAC name of 3,5-dimethyl-1H-pyrazole;(2S)-2-[(1-phenylmethoxycarbonylcyclohexyl)amino]propanoic acid (CID 70043272) is 3,5-dimethyl-1H-pyrazole;(2S)-2-[(1-phenylmethoxycarbonylcyclohexyl)amino]propanoic acid.
What is the SMILES notation for 3,5-dimethyl-1H-pyrazole;(2S)-2-[(1-phenylmethoxycarbonylcyclohexyl)amino]propanoic acid?
The canonical SMILES for 3,5-dimethyl-1H-pyrazole;(2S)-2-[(1-phenylmethoxycarbonylcyclohexyl)amino]propanoic acid is C[C@H](NC1(C(=O)OCc2ccccc2)CCCCC1)C(=O)O.Cc1cc(C)[nH]n1.
What is the InChIKey of 3,5-dimethyl-1H-pyrazole;(2S)-2-[(1-phenylmethoxycarbonylcyclohexyl)amino]propanoic acid?
The InChIKey is IHTZNGAQHGOYEF-ZOWNYOTGSA-N. The full InChI is InChI=1S/C17H23NO4.C5H8N2/c1-13(15(19)20)18-17(10-6-3-7-11-17)16(21)22-12-14-8-4-2-5-9-14;1-4-3-5(2)7-6-4/h2,4-5,8-9,13,18H,3,6-7,10-12H2,1H3,(H,19,20);3H,1-2H3,(H,6,7)/t13-;/m0./s1.
What are the key properties of 3,5-dimethyl-1H-pyrazole;(2S)-2-[(1-phenylmethoxycarbonylcyclohexyl)amino]propanoic acid?
3,5-dimethyl-1H-pyrazole;(2S)-2-[(1-phenylmethoxycarbonylcyclohexyl)amino]propanoic acid has a molecular weight of 401.51 g/mol, XLogP of 3.52, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3,5-dimethyl-1H-pyrazole;(2S)-2-[(1-phenylmethoxycarbonylcyclohexyl)amino]propanoic acid is sourced from PubChem (CID 70043272), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).