1-[3-[4-[2-(1-ethylpiperidin-4-yl)acetyl]phenyl]-4-methyl-1-phenylpyrazol-5-yl]-3-[(2S,3R)-5-(2-methoxyethyl)-2-phenyloxolan-3-yl]urea

C39H47N5O4 — CID 158933620

IUPAC1-[3-[4-[2-(1-ethylpiperidin-4-yl)acetyl]phenyl]-4-methyl-1-phenylpyrazol-5-yl]-3-[(2S,3R)-5-(2-methoxyethyl)-2-phenyloxolan-3-yl]urea
SMILESCCN1CCC(CC(=O)c2ccc(-c3nn(-c4ccccc4)c(NC(=O)N[C@@H]4CC(CCOC)O[C@H]4c4ccccc4)c3C)cc2)CC1
InChIInChI=1S/C39H47N5O4/c1-4-43-22-19-28(20-23-43)25-35(45)29-15-17-30(18-16-29)36-27(2)38(44(42-36)32-13-9-6-10-14-32)41-39(46)40-34-26-33(21-24-47-3)48-37(34)31-11-7-5-8-12-31/h5-18,28,33-34,37H,4,19-26H2,1-3H3,(H2,40,41,46)/t33?,34-,37+/m1/s1
InChIKeyJJJJXJKLBPIACN-PHGLUQSRSA-N
MW649.84 g/mol
LogP7.21
Rot. Bonds12

About 1-[3-[4-[2-(1-ethylpiperidin-4-yl)acetyl]phenyl]-4-methyl-1-phenylpyrazol-5-yl]-3-[(2S,3R)-5-(2-methoxyethyl)-2-phenyloxolan-3-yl]urea

1-[3-[4-[2-(1-ethylpiperidin-4-yl)acetyl]phenyl]-4-methyl-1-phenylpyrazol-5-yl]-3-[(2S,3R)-5-(2-methoxyethyl)-2-phenyloxolan-3-yl]urea (PubChem CID 158933620) has the molecular formula C39H47N5O4 and a molecular weight of 649.84 g/mol. Its IUPAC name is 1-[3-[4-[2-(1-ethylpiperidin-4-yl)acetyl]phenyl]-4-methyl-1-phenylpyrazol-5-yl]-3-[(2S,3R)-5-(2-methoxyethyl)-2-phenyloxolan-3-yl]urea.

Molecular Properties

Compound Name1-[3-[4-[2-(1-ethylpiperidin-4-yl)acetyl]phenyl]-4-methyl-1-phenylpyrazol-5-yl]-3-[(2S,3R)-5-(2-methoxyethyl)-2-phenyloxolan-3-yl]urea
PubChem CID158933620
Molecular FormulaC39H47N5O4
Molecular Weight649.84 g/mol
Exact Mass649.36
IUPAC Name1-[3-[4-[2-(1-ethylpiperidin-4-yl)acetyl]phenyl]-4-methyl-1-phenylpyrazol-5-yl]-3-[(2S,3R)-5-(2-methoxyethyl)-2-phenyloxolan-3-yl]urea
SMILESCCN1CCC(CC(=O)c2ccc(-c3nn(-c4ccccc4)c(NC(=O)N[C@@H]4CC(CCOC)O[C@H]4c4ccccc4)c3C)cc2)CC1
InChIInChI=1S/C39H47N5O4/c1-4-43-22-19-28(20-23-43)25-35(45)29-15-17-30(18-16-29)36-27(2)38(44(42-36)32-13-9-6-10-14-32)41-39(46)40-34-26-33(21-24-47-3)48-37(34)31-11-7-5-8-12-31/h5-18,28,33-34,37H,4,19-26H2,1-3H3,(H2,40,41,46)/t33?,34-,37+/m1/s1
InChIKeyJJJJXJKLBPIACN-PHGLUQSRSA-N
XLogP7.21
TPSA97.72 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds12
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500649.84
LogP ≤ 57.21
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

1-[(2R,3S)-5-(2-methoxyethyl)-2-phenyloxolan-3-yl]-3-[4-methyl-3-(1-methylpyrazol-4-yl)-1-phenylpyrazol-5-yl]urea
CID 135226228
4-[5-[[(1R,2S)-4-(2-methoxyethyl)-2-phenylcyclopentyl]carbamoylamino]-4-methyl-1-phenylpyrazol-3-yl]benzoic acid
CID 130355253
N-(1-ethylpiperidin-4-yl)-4-[5-[[(2S,3R,5S)-5-(2-methoxyethyl)-1-methyl-2-phenylpyrrolidin-3-yl]carbamoylamino]-4-methyl-1-phenylpyrazol-3-yl]pyridine-2-carboxamide
CID 155279790
tert-butyl N-[5-[5-[[(2S,3R,5S)-2-(2-fluoro-4-pyridinyl)-5-(2-methoxyethyl)oxolan-3-yl]carbamoylamino]-4-methyl-1-phenylpyrazol-3-yl]pyrimidin-2-yl]-N-methylcarbamate
CID 135226342
1-[(2R,3S,5R)-2-(3,4-difluorophenyl)-5-(2-methoxyethyl)oxolan-3-yl]-3-[3-[1-(2-hydroxyacetyl)-3,6-dihydro-2H-pyridin-4-yl]-4-methyl-1-phenylpyrazol-5-yl]urea
CID 135226241
tert-butyl 4-[5-[[(2S,3R,5S)-2-(3,4-difluorophenyl)-5-(2-methoxyethyl)oxolan-3-yl]carbamoylamino]-4-methyl-1-phenylpyrazol-3-yl]-3,6-dihydro-2H-pyridine-1-carboxylate
CID 135226238
5-[5-[[(3S,4R)-1-(2-methoxyethyl)-4-phenylpyrrolidin-3-yl]carbamoylamino]-4-methyl-1-phenylpyrazol-3-yl]-N,3-dimethylpyridine-2-carboxamide
CID 137495236
1-[(1R,2S,4S)-2-(4-fluorophenyl)-4-(2-methoxyethyl)cyclopentyl]-3-[4-methyl-3-(1-methylpyrazol-4-yl)-1-phenylpyrazol-5-yl]urea
CID 130355286
1-[3-[6-[[dimethyl(oxo)-λ6-sulfanylidene]amino]-3-pyridinyl]-4-methyl-1-phenylpyrazol-5-yl]-3-[(1R,2S)-4-(2-methoxyethyl)-2-phenylcyclopentyl]urea
CID 137495294
1-[(1R,2S)-2-(3,4-dihydroxyphenyl)-4-(2-methoxyethyl)cyclopentyl]-3-[4-methyl-3-(1-methylpyrazol-4-yl)-1-phenylpyrazol-5-yl]urea
CID 130355261
1-(3-ethoxy-4-methyl-1-phenylpyrazol-5-yl)-3-[(3S,4R)-1-(2-methoxyethyl)-4-phenylpyrrolidin-3-yl]urea
CID 71470654
1-(3-ethoxy-4-methyl-1-phenylpyrazol-5-yl)-3-[(3R,4S)-1-(2-methoxyethyl)-4-phenylpyrrolidin-3-yl]urea
CID 118129064

Frequently Asked Questions

What is the IUPAC name of 1-[3-[4-[2-(1-ethylpiperidin-4-yl)acetyl]phenyl]-4-methyl-1-phenylpyrazol-5-yl]-3-[(2S,3R)-5-(2-methoxyethyl)-2-phenyloxolan-3-yl]urea?
The IUPAC name of 1-[3-[4-[2-(1-ethylpiperidin-4-yl)acetyl]phenyl]-4-methyl-1-phenylpyrazol-5-yl]-3-[(2S,3R)-5-(2-methoxyethyl)-2-phenyloxolan-3-yl]urea (CID 158933620) is 1-[3-[4-[2-(1-ethylpiperidin-4-yl)acetyl]phenyl]-4-methyl-1-phenylpyrazol-5-yl]-3-[(2S,3R)-5-(2-methoxyethyl)-2-phenyloxolan-3-yl]urea.
What is the SMILES notation for 1-[3-[4-[2-(1-ethylpiperidin-4-yl)acetyl]phenyl]-4-methyl-1-phenylpyrazol-5-yl]-3-[(2S,3R)-5-(2-methoxyethyl)-2-phenyloxolan-3-yl]urea?
The canonical SMILES for 1-[3-[4-[2-(1-ethylpiperidin-4-yl)acetyl]phenyl]-4-methyl-1-phenylpyrazol-5-yl]-3-[(2S,3R)-5-(2-methoxyethyl)-2-phenyloxolan-3-yl]urea is CCN1CCC(CC(=O)c2ccc(-c3nn(-c4ccccc4)c(NC(=O)N[C@@H]4CC(CCOC)O[C@H]4c4ccccc4)c3C)cc2)CC1.
What is the InChIKey of 1-[3-[4-[2-(1-ethylpiperidin-4-yl)acetyl]phenyl]-4-methyl-1-phenylpyrazol-5-yl]-3-[(2S,3R)-5-(2-methoxyethyl)-2-phenyloxolan-3-yl]urea?
The InChIKey is JJJJXJKLBPIACN-PHGLUQSRSA-N. The full InChI is InChI=1S/C39H47N5O4/c1-4-43-22-19-28(20-23-43)25-35(45)29-15-17-30(18-16-29)36-27(2)38(44(42-36)32-13-9-6-10-14-32)41-39(46)40-34-26-33(21-24-47-3)48-37(34)31-11-7-5-8-12-31/h5-18,28,33-34,37H,4,19-26H2,1-3H3,(H2,40,41,46)/t33?,34-,37+/m1/s1.
What are the key properties of 1-[3-[4-[2-(1-ethylpiperidin-4-yl)acetyl]phenyl]-4-methyl-1-phenylpyrazol-5-yl]-3-[(2S,3R)-5-(2-methoxyethyl)-2-phenyloxolan-3-yl]urea?
1-[3-[4-[2-(1-ethylpiperidin-4-yl)acetyl]phenyl]-4-methyl-1-phenylpyrazol-5-yl]-3-[(2S,3R)-5-(2-methoxyethyl)-2-phenyloxolan-3-yl]urea has a molecular weight of 649.84 g/mol, XLogP of 7.21, 12 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-[4-[2-(1-ethylpiperidin-4-yl)acetyl]phenyl]-4-methyl-1-phenylpyrazol-5-yl]-3-[(2S,3R)-5-(2-methoxyethyl)-2-phenyloxolan-3-yl]urea is sourced from PubChem (CID 158933620), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).