1-[4-methyl-3-(1-methylpyrazol-4-yl)-1-phenylpyrazol-5-yl]-3-[(1R,2S)-2-phenylcyclopentyl]urea

C26H28N6O — CID 130355187

IUPAC1-[4-methyl-3-(1-methylpyrazol-4-yl)-1-phenylpyrazol-5-yl]-3-[(1R,2S)-2-phenylcyclopentyl]urea
SMILESCc1c(-c2cnn(C)c2)nn(-c2ccccc2)c1NC(=O)N[C@@H]1CCC[C@H]1c1ccccc1
InChIInChI=1S/C26H28N6O/c1-18-24(20-16-27-31(2)17-20)30-32(21-12-7-4-8-13-21)25(18)29-26(33)28-23-15-9-14-22(23)19-10-5-3-6-11-19/h3-8,10-13,16-17,22-23H,9,14-15H2,1-2H3,(H2,28,29,33)/t22-,23+/m0/s1
InChIKeySNHVMOSCEYOOHN-XZOQPEGZSA-N
MW440.55 g/mol
LogP5.04
Rot. Bonds5

About 1-[4-methyl-3-(1-methylpyrazol-4-yl)-1-phenylpyrazol-5-yl]-3-[(1R,2S)-2-phenylcyclopentyl]urea

1-[4-methyl-3-(1-methylpyrazol-4-yl)-1-phenylpyrazol-5-yl]-3-[(1R,2S)-2-phenylcyclopentyl]urea (PubChem CID 130355187) has the molecular formula C26H28N6O and a molecular weight of 440.55 g/mol. Its IUPAC name is 1-[4-methyl-3-(1-methylpyrazol-4-yl)-1-phenylpyrazol-5-yl]-3-[(1R,2S)-2-phenylcyclopentyl]urea.

Molecular Properties

Compound Name1-[4-methyl-3-(1-methylpyrazol-4-yl)-1-phenylpyrazol-5-yl]-3-[(1R,2S)-2-phenylcyclopentyl]urea
PubChem CID130355187
Molecular FormulaC26H28N6O
Molecular Weight440.55 g/mol
Exact Mass440.23
IUPAC Name1-[4-methyl-3-(1-methylpyrazol-4-yl)-1-phenylpyrazol-5-yl]-3-[(1R,2S)-2-phenylcyclopentyl]urea
SMILESCc1c(-c2cnn(C)c2)nn(-c2ccccc2)c1NC(=O)N[C@@H]1CCC[C@H]1c1ccccc1
InChIInChI=1S/C26H28N6O/c1-18-24(20-16-27-31(2)17-20)30-32(21-12-7-4-8-13-21)25(18)29-26(33)28-23-15-9-14-22(23)19-10-5-3-6-11-19/h3-8,10-13,16-17,22-23H,9,14-15H2,1-2H3,(H2,28,29,33)/t22-,23+/m0/s1
InChIKeySNHVMOSCEYOOHN-XZOQPEGZSA-N
XLogP5.04
TPSA76.77 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500440.55
LogP ≤ 55.04
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

1-[(6S,7R)-2-hydroxy-6-phenylspiro[3.4]octan-7-yl]-3-[4-methyl-3-(1-methylpyrazol-4-yl)-1-phenylpyrazol-5-yl]urea
CID 130355241
1-[(4R,5S)-2-ethyl-5-phenyl-1,2-oxazolidin-4-yl]-3-[4-methyl-3-(1-methylpyrazol-4-yl)-1-phenylpyrazol-5-yl]urea
CID 135230656
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
1-[4-methyl-3-(1-methylpyrazol-4-yl)-1-phenylpyrazol-5-yl]-3-[(4R,5S)-5-phenyl-2-(thiadiazol-4-ylmethyl)-1,2-oxazolidin-4-yl]urea
CID 135230309
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-[(3E,5Z)-4-bromo-2-methylidenecyclodeca-3,5-dien-1-yl]-3-[4-methyl-3-(1-methylpyrazol-4-yl)-1-phenylpyrazol-5-yl]urea
CID 90169133
1-[(3S,4R)-1-benzyl-4-(2-fluoro-4-pyridinyl)pyrrolidin-3-yl]-3-[4-methyl-3-(1-methylpyrazol-4-yl)-1-phenylpyrazol-5-yl]urea
CID 137495227
1-(3-cyclopropyl-1-phenylpyrazol-5-yl)-3-[4-methyl-3-(1-methylpyrazol-4-yl)-1-phenylpyrazol-5-yl]urea
CID 90168972
1-[(3S,4R)-4-(2,6-dichloro-4-pyridinyl)-1-(2-methoxyethyl)pyrrolidin-3-yl]-3-[4-methyl-3-(1-methylpyrazol-4-yl)-1-phenylpyrazol-5-yl]urea
CID 137495184
1-[(3S,4R)-4-(3,4-difluorophenyl)-1-(2-methoxycyclohexyl)pyrrolidin-3-yl]-3-[4-methyl-3-(1-methylpyrazol-4-yl)-1-phenylpyrazol-5-yl]urea
CID 130359286
1-[(1R,3Z,5Z,10R)-10-hydroxy-8,8-dimethyl-7-methylidenecyclodeca-3,5-dien-1-yl]-3-[4-methyl-3-(1-methylpyrazol-4-yl)-1-phenylpyrazol-5-yl]urea
CID 90169142
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

Frequently Asked Questions

What is the IUPAC name of 1-[4-methyl-3-(1-methylpyrazol-4-yl)-1-phenylpyrazol-5-yl]-3-[(1R,2S)-2-phenylcyclopentyl]urea?
The IUPAC name of 1-[4-methyl-3-(1-methylpyrazol-4-yl)-1-phenylpyrazol-5-yl]-3-[(1R,2S)-2-phenylcyclopentyl]urea (CID 130355187) is 1-[4-methyl-3-(1-methylpyrazol-4-yl)-1-phenylpyrazol-5-yl]-3-[(1R,2S)-2-phenylcyclopentyl]urea.
What is the SMILES notation for 1-[4-methyl-3-(1-methylpyrazol-4-yl)-1-phenylpyrazol-5-yl]-3-[(1R,2S)-2-phenylcyclopentyl]urea?
The canonical SMILES for 1-[4-methyl-3-(1-methylpyrazol-4-yl)-1-phenylpyrazol-5-yl]-3-[(1R,2S)-2-phenylcyclopentyl]urea is Cc1c(-c2cnn(C)c2)nn(-c2ccccc2)c1NC(=O)N[C@@H]1CCC[C@H]1c1ccccc1.
What is the InChIKey of 1-[4-methyl-3-(1-methylpyrazol-4-yl)-1-phenylpyrazol-5-yl]-3-[(1R,2S)-2-phenylcyclopentyl]urea?
The InChIKey is SNHVMOSCEYOOHN-XZOQPEGZSA-N. The full InChI is InChI=1S/C26H28N6O/c1-18-24(20-16-27-31(2)17-20)30-32(21-12-7-4-8-13-21)25(18)29-26(33)28-23-15-9-14-22(23)19-10-5-3-6-11-19/h3-8,10-13,16-17,22-23H,9,14-15H2,1-2H3,(H2,28,29,33)/t22-,23+/m0/s1.
What are the key properties of 1-[4-methyl-3-(1-methylpyrazol-4-yl)-1-phenylpyrazol-5-yl]-3-[(1R,2S)-2-phenylcyclopentyl]urea?
1-[4-methyl-3-(1-methylpyrazol-4-yl)-1-phenylpyrazol-5-yl]-3-[(1R,2S)-2-phenylcyclopentyl]urea has a molecular weight of 440.55 g/mol, XLogP of 5.04, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-methyl-3-(1-methylpyrazol-4-yl)-1-phenylpyrazol-5-yl]-3-[(1R,2S)-2-phenylcyclopentyl]urea is sourced from PubChem (CID 130355187), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).