[3-[cyclopropyl-[[5-(2,4-difluorophenoxy)-3-methyl-1-phenylpyrazol-4-yl]methyl]amino]-2-hydroxypropyl] butanoate

C27H31F2N3O4 — CID 42843136

IUPAC[3-[cyclopropyl-[[5-(2,4-difluorophenoxy)-3-methyl-1-phenylpyrazol-4-yl]methyl]amino]-2-hydroxypropyl] butanoate
SMILESCCCC(=O)OCC(O)CN(Cc1c(C)nn(-c2ccccc2)c1Oc1ccc(F)cc1F)C1CC1
InChIInChI=1S/C27H31F2N3O4/c1-3-7-26(34)35-17-22(33)15-31(20-11-12-20)16-23-18(2)30-32(21-8-5-4-6-9-21)27(23)36-25-13-10-19(28)14-24(25)29/h4-6,8-10,13-14,20,22,33H,3,7,11-12,15-17H2,1-2H3
InChIKeyGVJPLIOJTIMGQW-UHFFFAOYSA-N
MW499.56 g/mol
LogP4.92
Rot. Bonds12

About [3-[cyclopropyl-[[5-(2,4-difluorophenoxy)-3-methyl-1-phenylpyrazol-4-yl]methyl]amino]-2-hydroxypropyl] butanoate

[3-[cyclopropyl-[[5-(2,4-difluorophenoxy)-3-methyl-1-phenylpyrazol-4-yl]methyl]amino]-2-hydroxypropyl] butanoate (PubChem CID 42843136) has the molecular formula C27H31F2N3O4 and a molecular weight of 499.56 g/mol. Its IUPAC name is [3-[cyclopropyl-[[5-(2,4-difluorophenoxy)-3-methyl-1-phenylpyrazol-4-yl]methyl]amino]-2-hydroxypropyl] butanoate.

Molecular Properties

Compound Name[3-[cyclopropyl-[[5-(2,4-difluorophenoxy)-3-methyl-1-phenylpyrazol-4-yl]methyl]amino]-2-hydroxypropyl] butanoate
PubChem CID42843136
Molecular FormulaC27H31F2N3O4
Molecular Weight499.56 g/mol
Exact Mass499.23
IUPAC Name[3-[cyclopropyl-[[5-(2,4-difluorophenoxy)-3-methyl-1-phenylpyrazol-4-yl]methyl]amino]-2-hydroxypropyl] butanoate
SMILESCCCC(=O)OCC(O)CN(Cc1c(C)nn(-c2ccccc2)c1Oc1ccc(F)cc1F)C1CC1
InChIInChI=1S/C27H31F2N3O4/c1-3-7-26(34)35-17-22(33)15-31(20-11-12-20)16-23-18(2)30-32(21-8-5-4-6-9-21)27(23)36-25-13-10-19(28)14-24(25)29/h4-6,8-10,13-14,20,22,33H,3,7,11-12,15-17H2,1-2H3
InChIKeyGVJPLIOJTIMGQW-UHFFFAOYSA-N
XLogP4.92
TPSA76.82 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds12
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500499.56
LogP ≤ 54.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze [3-[cyclopropyl-[[5-(2,4-difluorophenoxy)-3-methyl-1-phenylpyrazol-4-yl]methyl]amino]-2-hydroxypropyl] butanoate with MolForge

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Related Compounds

(2R)-1-[cyclopropyl-[[5-(2-fluorophenoxy)-3-methyl-1-phenylpyrazol-4-yl]methyl]amino]-3-ethoxypropan-2-ol
CID 93230447
1-[cyclopropyl-[[5-(2-fluorophenoxy)-3-methyl-1-phenylpyrazol-4-yl]methyl]amino]-3-propan-2-yloxypropan-2-ol
CID 46031754
(2S)-1-[cyclopropyl-[[5-(2-fluorophenoxy)-3-methyl-1-phenylpyrazol-4-yl]methyl]amino]-3-[(2-methylpropan-2-yl)oxy]propan-2-ol
CID 93230441
(2R)-1-[cyclopropylmethyl-[[5-(2,4-difluorophenoxy)-3-methyl-1-phenylpyrazol-4-yl]methyl]amino]-3-ethoxypropan-2-ol
CID 93218210
(2R)-1-[cyclopropylmethyl-[[5-(2,4-difluorophenoxy)-3-methyl-1-phenylpyrazol-4-yl]methyl]amino]-3-propan-2-yloxypropan-2-ol
CID 93218199
1-[cyclopropyl-[[5-(2-methoxyphenoxy)-3-methyl-1-phenylpyrazol-4-yl]methyl]amino]-3-(2-methylphenoxy)propan-2-ol
CID 42843044
(2R)-1-[[5-(2,4-difluorophenoxy)-3-methyl-1-phenylpyrazol-4-yl]methyl-propylamino]pentan-2-ol
CID 93218162
(2S)-1-[[(2S)-butan-2-yl]-[[5-(2,4-difluorophenoxy)-3-methyl-1-phenylpyrazol-4-yl]methyl]amino]-3-propan-2-yloxypropan-2-ol
CID 93230911
(2R)-1-[[(2S)-butan-2-yl]-[[5-(2,4-difluorophenoxy)-3-methyl-1-phenylpyrazol-4-yl]methyl]amino]-3-ethoxypropan-2-ol
CID 99731404
1-[cyclopropyl-[[3-ethyl-5-(2-fluorophenoxy)-1-phenylpyrazol-4-yl]methyl]amino]butan-2-ol
CID 42843080
(2S)-1-[cyclopropyl-[(3-methyl-5-phenoxy-1-phenylpyrazol-4-yl)methyl]amino]-3-ethoxypropan-2-ol
CID 93220061
(2R)-1-[cyclopropylmethyl-[[5-(2,4-difluorophenoxy)-3-methyl-1-phenylpyrazol-4-yl]methyl]amino]-3-phenylmethoxypropan-2-ol
CID 98439544

Frequently Asked Questions

What is the IUPAC name of [3-[cyclopropyl-[[5-(2,4-difluorophenoxy)-3-methyl-1-phenylpyrazol-4-yl]methyl]amino]-2-hydroxypropyl] butanoate?
The IUPAC name of [3-[cyclopropyl-[[5-(2,4-difluorophenoxy)-3-methyl-1-phenylpyrazol-4-yl]methyl]amino]-2-hydroxypropyl] butanoate (CID 42843136) is [3-[cyclopropyl-[[5-(2,4-difluorophenoxy)-3-methyl-1-phenylpyrazol-4-yl]methyl]amino]-2-hydroxypropyl] butanoate.
What is the SMILES notation for [3-[cyclopropyl-[[5-(2,4-difluorophenoxy)-3-methyl-1-phenylpyrazol-4-yl]methyl]amino]-2-hydroxypropyl] butanoate?
The canonical SMILES for [3-[cyclopropyl-[[5-(2,4-difluorophenoxy)-3-methyl-1-phenylpyrazol-4-yl]methyl]amino]-2-hydroxypropyl] butanoate is CCCC(=O)OCC(O)CN(Cc1c(C)nn(-c2ccccc2)c1Oc1ccc(F)cc1F)C1CC1.
What is the InChIKey of [3-[cyclopropyl-[[5-(2,4-difluorophenoxy)-3-methyl-1-phenylpyrazol-4-yl]methyl]amino]-2-hydroxypropyl] butanoate?
The InChIKey is GVJPLIOJTIMGQW-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H31F2N3O4/c1-3-7-26(34)35-17-22(33)15-31(20-11-12-20)16-23-18(2)30-32(21-8-5-4-6-9-21)27(23)36-25-13-10-19(28)14-24(25)29/h4-6,8-10,13-14,20,22,33H,3,7,11-12,15-17H2,1-2H3.
What are the key properties of [3-[cyclopropyl-[[5-(2,4-difluorophenoxy)-3-methyl-1-phenylpyrazol-4-yl]methyl]amino]-2-hydroxypropyl] butanoate?
[3-[cyclopropyl-[[5-(2,4-difluorophenoxy)-3-methyl-1-phenylpyrazol-4-yl]methyl]amino]-2-hydroxypropyl] butanoate has a molecular weight of 499.56 g/mol, XLogP of 4.92, 12 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [3-[cyclopropyl-[[5-(2,4-difluorophenoxy)-3-methyl-1-phenylpyrazol-4-yl]methyl]amino]-2-hydroxypropyl] butanoate is sourced from PubChem (CID 42843136), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).