trans-(1S,3S)-3-[4-[5-[[cyclopropylmethyl(methyl)carbamoyl]oxymethyl]-1-methylpyrazol-4-yl]phenoxy]cyclohexane-1-carboxylic acid

C24H31N3O5 — CID 155151283

IUPACtrans-(1S,3S)-3-[4-[5-[[cyclopropylmethyl(methyl)carbamoyl]oxymethyl]-1-methylpyrazol-4-yl]phenoxy]cyclohexane-1-carboxylic acid
SMILESCN(CC1CC1)C(=O)OCc1c(-c2ccc(O[C@H]3CCC[C@H](C(=O)O)C3)cc2)cnn1C
InChIInChI=1S/C24H31N3O5/c1-26(14-16-6-7-16)24(30)31-15-22-21(13-25-27(22)2)17-8-10-19(11-9-17)32-20-5-3-4-18(12-20)23(28)29/h8-11,13,16,18,20H,3-7,12,14-15H2,1-2H3,(H,28,29)/t18-,20-/m0/s1
InChIKeyWZBZSNGRPLQRDU-ICSRJNTNSA-N
MW441.53 g/mol
LogP4.09
Rot. Bonds8

About trans-(1S,3S)-3-[4-[5-[[cyclopropylmethyl(methyl)carbamoyl]oxymethyl]-1-methylpyrazol-4-yl]phenoxy]cyclohexane-1-carboxylic acid

trans-(1S,3S)-3-[4-[5-[[cyclopropylmethyl(methyl)carbamoyl]oxymethyl]-1-methylpyrazol-4-yl]phenoxy]cyclohexane-1-carboxylic acid (PubChem CID 155151283) has the molecular formula C24H31N3O5 and a molecular weight of 441.53 g/mol. Its IUPAC name is trans-(1S,3S)-3-[4-[5-[[cyclopropylmethyl(methyl)carbamoyl]oxymethyl]-1-methylpyrazol-4-yl]phenoxy]cyclohexane-1-carboxylic acid.

Molecular Properties

Compound Nametrans-(1S,3S)-3-[4-[5-[[cyclopropylmethyl(methyl)carbamoyl]oxymethyl]-1-methylpyrazol-4-yl]phenoxy]cyclohexane-1-carboxylic acid
PubChem CID155151283
Molecular FormulaC24H31N3O5
Molecular Weight441.53 g/mol
Exact Mass441.23
IUPAC Nametrans-(1S,3S)-3-[4-[5-[[cyclopropylmethyl(methyl)carbamoyl]oxymethyl]-1-methylpyrazol-4-yl]phenoxy]cyclohexane-1-carboxylic acid
SMILESCN(CC1CC1)C(=O)OCc1c(-c2ccc(O[C@H]3CCC[C@H](C(=O)O)C3)cc2)cnn1C
InChIInChI=1S/C24H31N3O5/c1-26(14-16-6-7-16)24(30)31-15-22-21(13-25-27(22)2)17-8-10-19(11-9-17)32-20-5-3-4-18(12-20)23(28)29/h8-11,13,16,18,20H,3-7,12,14-15H2,1-2H3,(H,28,29)/t18-,20-/m0/s1
InChIKeyWZBZSNGRPLQRDU-ICSRJNTNSA-N
XLogP4.09
TPSA93.89 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500441.53
LogP ≤ 54.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of trans-(1S,3S)-3-[4-[5-[[cyclopropylmethyl(methyl)carbamoyl]oxymethyl]-1-methylpyrazol-4-yl]phenoxy]cyclohexane-1-carboxylic acid?
The IUPAC name of trans-(1S,3S)-3-[4-[5-[[cyclopropylmethyl(methyl)carbamoyl]oxymethyl]-1-methylpyrazol-4-yl]phenoxy]cyclohexane-1-carboxylic acid (CID 155151283) is trans-(1S,3S)-3-[4-[5-[[cyclopropylmethyl(methyl)carbamoyl]oxymethyl]-1-methylpyrazol-4-yl]phenoxy]cyclohexane-1-carboxylic acid.
What is the SMILES notation for trans-(1S,3S)-3-[4-[5-[[cyclopropylmethyl(methyl)carbamoyl]oxymethyl]-1-methylpyrazol-4-yl]phenoxy]cyclohexane-1-carboxylic acid?
The canonical SMILES for trans-(1S,3S)-3-[4-[5-[[cyclopropylmethyl(methyl)carbamoyl]oxymethyl]-1-methylpyrazol-4-yl]phenoxy]cyclohexane-1-carboxylic acid is CN(CC1CC1)C(=O)OCc1c(-c2ccc(O[C@H]3CCC[C@H](C(=O)O)C3)cc2)cnn1C.
What is the InChIKey of trans-(1S,3S)-3-[4-[5-[[cyclopropylmethyl(methyl)carbamoyl]oxymethyl]-1-methylpyrazol-4-yl]phenoxy]cyclohexane-1-carboxylic acid?
The InChIKey is WZBZSNGRPLQRDU-ICSRJNTNSA-N. The full InChI is InChI=1S/C24H31N3O5/c1-26(14-16-6-7-16)24(30)31-15-22-21(13-25-27(22)2)17-8-10-19(11-9-17)32-20-5-3-4-18(12-20)23(28)29/h8-11,13,16,18,20H,3-7,12,14-15H2,1-2H3,(H,28,29)/t18-,20-/m0/s1.
What are the key properties of trans-(1S,3S)-3-[4-[5-[[cyclopropylmethyl(methyl)carbamoyl]oxymethyl]-1-methylpyrazol-4-yl]phenoxy]cyclohexane-1-carboxylic acid?
trans-(1S,3S)-3-[4-[5-[[cyclopropylmethyl(methyl)carbamoyl]oxymethyl]-1-methylpyrazol-4-yl]phenoxy]cyclohexane-1-carboxylic acid has a molecular weight of 441.53 g/mol, XLogP of 4.09, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for trans-(1S,3S)-3-[4-[5-[[cyclopropylmethyl(methyl)carbamoyl]oxymethyl]-1-methylpyrazol-4-yl]phenoxy]cyclohexane-1-carboxylic acid is sourced from PubChem (CID 155151283), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).