[(2R)-3-[cyclopropylmethyl-[[5-(2-fluorophenoxy)-1-methyl-3-phenylpyrazol-4-yl]methyl]amino]-2-hydroxypropyl] butanoate

C28H34FN3O4 — CID 93219515

IUPAC[(2R)-3-[cyclopropylmethyl-[[5-(2-fluorophenoxy)-1-methyl-3-phenylpyrazol-4-yl]methyl]amino]-2-hydroxypropyl] butanoate
SMILESCCCC(=O)OC[C@H](O)CN(Cc1c(-c2ccccc2)nn(C)c1Oc1ccccc1F)CC1CC1
InChIInChI=1S/C28H34FN3O4/c1-3-9-26(34)35-19-22(33)17-32(16-20-14-15-20)18-23-27(21-10-5-4-6-11-21)30-31(2)28(23)36-25-13-8-7-12-24(25)29/h4-8,10-13,20,22,33H,3,9,14-19H2,1-2H3/t22-/m1/s1
InChIKeyVGWAAPUJLMGHSN-JOCHJYFZSA-N
MW495.60 g/mol
LogP4.93
Rot. Bonds13

About [(2R)-3-[cyclopropylmethyl-[[5-(2-fluorophenoxy)-1-methyl-3-phenylpyrazol-4-yl]methyl]amino]-2-hydroxypropyl] butanoate

[(2R)-3-[cyclopropylmethyl-[[5-(2-fluorophenoxy)-1-methyl-3-phenylpyrazol-4-yl]methyl]amino]-2-hydroxypropyl] butanoate (PubChem CID 93219515) has the molecular formula C28H34FN3O4 and a molecular weight of 495.60 g/mol. Its IUPAC name is [(2R)-3-[cyclopropylmethyl-[[5-(2-fluorophenoxy)-1-methyl-3-phenylpyrazol-4-yl]methyl]amino]-2-hydroxypropyl] butanoate.

Molecular Properties

Compound Name[(2R)-3-[cyclopropylmethyl-[[5-(2-fluorophenoxy)-1-methyl-3-phenylpyrazol-4-yl]methyl]amino]-2-hydroxypropyl] butanoate
PubChem CID93219515
Molecular FormulaC28H34FN3O4
Molecular Weight495.60 g/mol
Exact Mass495.25
IUPAC Name[(2R)-3-[cyclopropylmethyl-[[5-(2-fluorophenoxy)-1-methyl-3-phenylpyrazol-4-yl]methyl]amino]-2-hydroxypropyl] butanoate
SMILESCCCC(=O)OC[C@H](O)CN(Cc1c(-c2ccccc2)nn(C)c1Oc1ccccc1F)CC1CC1
InChIInChI=1S/C28H34FN3O4/c1-3-9-26(34)35-19-22(33)17-32(16-20-14-15-20)18-23-27(21-10-5-4-6-11-21)30-31(2)28(23)36-25-13-8-7-12-24(25)29/h4-8,10-13,20,22,33H,3,9,14-19H2,1-2H3/t22-/m1/s1
InChIKeyVGWAAPUJLMGHSN-JOCHJYFZSA-N
XLogP4.93
TPSA76.82 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds13
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500495.60
LogP ≤ 54.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze [(2R)-3-[cyclopropylmethyl-[[5-(2-fluorophenoxy)-1-methyl-3-phenylpyrazol-4-yl]methyl]amino]-2-hydroxypropyl] butanoate with MolForge

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Related Compounds

[(2S)-3-[[5-(2-fluorophenoxy)-1-methyl-3-phenylpyrazol-4-yl]methyl-(2-methylpropyl)amino]-2-hydroxypropyl] butanoate
CID 93219440
1-butoxy-3-[cyclopropylmethyl-[[5-(2-fluorophenoxy)-1-methyl-3-phenylpyrazol-4-yl]methyl]amino]propan-2-ol
CID 46028394
1-[cyclopropylmethyl-[[5-(2-fluorophenoxy)-1-methyl-3-phenylpyrazol-4-yl]methyl]amino]-3-phenoxypropan-2-ol
CID 46026397
(2R)-1-[cyclopropylmethyl-[[5-(2-fluorophenoxy)-1-methyl-3-phenylpyrazol-4-yl]methyl]amino]-3-propan-2-yloxypropan-2-ol
CID 93219503
(2S)-1-[cyclopropylmethyl-[[5-(2-fluorophenoxy)-1-methyl-3-phenylpyrazol-4-yl]methyl]amino]-3-morpholin-4-ylpropan-2-ol
CID 93219521
[(2R)-3-[[5-(4-fluorophenoxy)-1-methyl-3-phenylpyrazol-4-yl]methyl-propylamino]-2-hydroxypropyl] butanoate
CID 93219811
(2R)-1-ethoxy-3-[[5-(2-fluorophenoxy)-1-methyl-3-phenylpyrazol-4-yl]methyl-[[(2R)-oxolan-2-yl]methyl]amino]propan-2-ol
CID 129420842
N-(cyclopropylmethyl)-N-[[5-(2-fluorophenoxy)-1-methyl-3-phenylpyrazol-4-yl]methyl]benzamide
CID 46139741
(2S)-1-ethoxy-3-[[5-(2-fluorophenoxy)-1-methyl-3-phenylpyrazol-4-yl]methyl-(2-methylpropyl)amino]propan-2-ol
CID 93219444
(2S)-1-butoxy-3-[[5-(2-fluorophenoxy)-1-methyl-3-phenylpyrazol-4-yl]methyl-(2-methylpropyl)amino]propan-2-ol
CID 93222857
2-chloro-N-(cyclopropylmethyl)-N-[[5-(2-fluorophenoxy)-1-methyl-3-phenylpyrazol-4-yl]methyl]benzamide
CID 51069185
(2R)-1-[[5-(2-chlorophenoxy)-1-methyl-3-phenylpyrazol-4-yl]methyl-(cyclopropylmethyl)amino]-3-prop-2-enoxypropan-2-ol
CID 93218560

Frequently Asked Questions

What is the IUPAC name of [(2R)-3-[cyclopropylmethyl-[[5-(2-fluorophenoxy)-1-methyl-3-phenylpyrazol-4-yl]methyl]amino]-2-hydroxypropyl] butanoate?
The IUPAC name of [(2R)-3-[cyclopropylmethyl-[[5-(2-fluorophenoxy)-1-methyl-3-phenylpyrazol-4-yl]methyl]amino]-2-hydroxypropyl] butanoate (CID 93219515) is [(2R)-3-[cyclopropylmethyl-[[5-(2-fluorophenoxy)-1-methyl-3-phenylpyrazol-4-yl]methyl]amino]-2-hydroxypropyl] butanoate.
What is the SMILES notation for [(2R)-3-[cyclopropylmethyl-[[5-(2-fluorophenoxy)-1-methyl-3-phenylpyrazol-4-yl]methyl]amino]-2-hydroxypropyl] butanoate?
The canonical SMILES for [(2R)-3-[cyclopropylmethyl-[[5-(2-fluorophenoxy)-1-methyl-3-phenylpyrazol-4-yl]methyl]amino]-2-hydroxypropyl] butanoate is CCCC(=O)OC[C@H](O)CN(Cc1c(-c2ccccc2)nn(C)c1Oc1ccccc1F)CC1CC1.
What is the InChIKey of [(2R)-3-[cyclopropylmethyl-[[5-(2-fluorophenoxy)-1-methyl-3-phenylpyrazol-4-yl]methyl]amino]-2-hydroxypropyl] butanoate?
The InChIKey is VGWAAPUJLMGHSN-JOCHJYFZSA-N. The full InChI is InChI=1S/C28H34FN3O4/c1-3-9-26(34)35-19-22(33)17-32(16-20-14-15-20)18-23-27(21-10-5-4-6-11-21)30-31(2)28(23)36-25-13-8-7-12-24(25)29/h4-8,10-13,20,22,33H,3,9,14-19H2,1-2H3/t22-/m1/s1.
What are the key properties of [(2R)-3-[cyclopropylmethyl-[[5-(2-fluorophenoxy)-1-methyl-3-phenylpyrazol-4-yl]methyl]amino]-2-hydroxypropyl] butanoate?
[(2R)-3-[cyclopropylmethyl-[[5-(2-fluorophenoxy)-1-methyl-3-phenylpyrazol-4-yl]methyl]amino]-2-hydroxypropyl] butanoate has a molecular weight of 495.60 g/mol, XLogP of 4.93, 13 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R)-3-[cyclopropylmethyl-[[5-(2-fluorophenoxy)-1-methyl-3-phenylpyrazol-4-yl]methyl]amino]-2-hydroxypropyl] butanoate is sourced from PubChem (CID 93219515), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).