3-tert-butyl-1-[[5-(2-chlorophenoxy)-3-methyl-1-phenylpyrazol-4-yl]methyl]-1-[[(2S)-oxolan-2-yl]methyl]urea

C27H33ClN4O3 — CID 93136170

IUPAC3-tert-butyl-1-[[5-(2-chlorophenoxy)-3-methyl-1-phenylpyrazol-4-yl]methyl]-1-[[(2S)-oxolan-2-yl]methyl]urea
SMILESCc1nn(-c2ccccc2)c(Oc2ccccc2Cl)c1CN(C[C@@H]1CCCO1)C(=O)NC(C)(C)C
InChIInChI=1S/C27H33ClN4O3/c1-19-22(18-31(17-21-13-10-16-34-21)26(33)29-27(2,3)4)25(35-24-15-9-8-14-23(24)28)32(30-19)20-11-6-5-7-12-20/h5-9,11-12,14-15,21H,10,13,16-18H2,1-4H3,(H,29,33)/t21-/m0/s1
InChIKeyWRATYKIXBFLKOZ-NRFANRHFSA-N
MW497.04 g/mol
LogP6.12
Rot. Bonds7

About 3-tert-butyl-1-[[5-(2-chlorophenoxy)-3-methyl-1-phenylpyrazol-4-yl]methyl]-1-[[(2S)-oxolan-2-yl]methyl]urea

3-tert-butyl-1-[[5-(2-chlorophenoxy)-3-methyl-1-phenylpyrazol-4-yl]methyl]-1-[[(2S)-oxolan-2-yl]methyl]urea (PubChem CID 93136170) has the molecular formula C27H33ClN4O3 and a molecular weight of 497.04 g/mol. Its IUPAC name is 3-tert-butyl-1-[[5-(2-chlorophenoxy)-3-methyl-1-phenylpyrazol-4-yl]methyl]-1-[[(2S)-oxolan-2-yl]methyl]urea.

Molecular Properties

Compound Name3-tert-butyl-1-[[5-(2-chlorophenoxy)-3-methyl-1-phenylpyrazol-4-yl]methyl]-1-[[(2S)-oxolan-2-yl]methyl]urea
PubChem CID93136170
Molecular FormulaC27H33ClN4O3
Molecular Weight497.04 g/mol
Exact Mass496.22
IUPAC Name3-tert-butyl-1-[[5-(2-chlorophenoxy)-3-methyl-1-phenylpyrazol-4-yl]methyl]-1-[[(2S)-oxolan-2-yl]methyl]urea
SMILESCc1nn(-c2ccccc2)c(Oc2ccccc2Cl)c1CN(C[C@@H]1CCCO1)C(=O)NC(C)(C)C
InChIInChI=1S/C27H33ClN4O3/c1-19-22(18-31(17-21-13-10-16-34-21)26(33)29-27(2,3)4)25(35-24-15-9-8-14-23(24)28)32(30-19)20-11-6-5-7-12-20/h5-9,11-12,14-15,21H,10,13,16-18H2,1-4H3,(H,29,33)/t21-/m0/s1
InChIKeyWRATYKIXBFLKOZ-NRFANRHFSA-N
XLogP6.12
TPSA68.62 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500497.04
LogP ≤ 56.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

N-[[5-(4-chlorophenoxy)-3-methyl-1-phenylpyrazol-4-yl]methyl]-N-[[(2R)-oxolan-2-yl]methyl]cyclopropanecarboxamide
CID 93136363
1-[[5-(4-chlorophenoxy)-3-methyl-1-phenylpyrazol-4-yl]methyl]-3-ethyl-1-[[(2S)-oxolan-2-yl]methyl]urea
CID 93136390
4-chloro-N-[[5-(2-methoxyphenoxy)-3-methyl-1-phenylpyrazol-4-yl]methyl]-N-[[(2R)-oxolan-2-yl]methyl]benzamide
CID 98404561
1-[[5-(4-chlorophenoxy)-3-methyl-1-phenylpyrazol-4-yl]methyl]-1-[[(2S)-oxolan-2-yl]methyl]-3-propan-2-ylurea
CID 93136392
N-[[5-(4-chlorophenoxy)-3-methyl-1-phenylpyrazol-4-yl]methyl]-N-[[(2S)-oxolan-2-yl]methyl]cyclopentanecarboxamide
CID 93136366
1-[[5-(2-chlorophenoxy)-3-methyl-1-phenylpyrazol-4-yl]methyl-(oxolan-2-ylmethyl)amino]butan-2-ol
CID 42843115
N-[[5-(2,4-difluorophenoxy)-3-methyl-1-phenylpyrazol-4-yl]methyl]-N-[[(2R)-oxolan-2-yl]methyl]cyclopropanecarboxamide
CID 93135940
N-[[5-(2,4-difluorophenoxy)-3-methyl-1-phenylpyrazol-4-yl]methyl]-N-[[(2S)-oxolan-2-yl]methyl]cyclobutanecarboxamide
CID 93135931
2-chloro-N-[[3-methyl-5-(3-methylphenoxy)-1-phenylpyrazol-4-yl]methyl]-N-[[(2S)-oxolan-2-yl]methyl]benzamide
CID 93136039
N-[[5-(4-chlorophenoxy)-3-methyl-1-phenylpyrazol-4-yl]methyl]-N-(oxolan-2-ylmethyl)-4-(trifluoromethyl)benzamide
CID 51069538
3-ethyl-1-[[3-methyl-5-(3-methylphenoxy)-1-phenylpyrazol-4-yl]methyl]-1-[[(2R)-oxolan-2-yl]methyl]urea
CID 93136207
1-[[3-methyl-5-(3-methylphenoxy)-1-phenylpyrazol-4-yl]methyl]-1-[[(2R)-oxolan-2-yl]methyl]-3-propan-2-ylurea
CID 93136209

Frequently Asked Questions

What is the IUPAC name of 3-tert-butyl-1-[[5-(2-chlorophenoxy)-3-methyl-1-phenylpyrazol-4-yl]methyl]-1-[[(2S)-oxolan-2-yl]methyl]urea?
The IUPAC name of 3-tert-butyl-1-[[5-(2-chlorophenoxy)-3-methyl-1-phenylpyrazol-4-yl]methyl]-1-[[(2S)-oxolan-2-yl]methyl]urea (CID 93136170) is 3-tert-butyl-1-[[5-(2-chlorophenoxy)-3-methyl-1-phenylpyrazol-4-yl]methyl]-1-[[(2S)-oxolan-2-yl]methyl]urea.
What is the SMILES notation for 3-tert-butyl-1-[[5-(2-chlorophenoxy)-3-methyl-1-phenylpyrazol-4-yl]methyl]-1-[[(2S)-oxolan-2-yl]methyl]urea?
The canonical SMILES for 3-tert-butyl-1-[[5-(2-chlorophenoxy)-3-methyl-1-phenylpyrazol-4-yl]methyl]-1-[[(2S)-oxolan-2-yl]methyl]urea is Cc1nn(-c2ccccc2)c(Oc2ccccc2Cl)c1CN(C[C@@H]1CCCO1)C(=O)NC(C)(C)C.
What is the InChIKey of 3-tert-butyl-1-[[5-(2-chlorophenoxy)-3-methyl-1-phenylpyrazol-4-yl]methyl]-1-[[(2S)-oxolan-2-yl]methyl]urea?
The InChIKey is WRATYKIXBFLKOZ-NRFANRHFSA-N. The full InChI is InChI=1S/C27H33ClN4O3/c1-19-22(18-31(17-21-13-10-16-34-21)26(33)29-27(2,3)4)25(35-24-15-9-8-14-23(24)28)32(30-19)20-11-6-5-7-12-20/h5-9,11-12,14-15,21H,10,13,16-18H2,1-4H3,(H,29,33)/t21-/m0/s1.
What are the key properties of 3-tert-butyl-1-[[5-(2-chlorophenoxy)-3-methyl-1-phenylpyrazol-4-yl]methyl]-1-[[(2S)-oxolan-2-yl]methyl]urea?
3-tert-butyl-1-[[5-(2-chlorophenoxy)-3-methyl-1-phenylpyrazol-4-yl]methyl]-1-[[(2S)-oxolan-2-yl]methyl]urea has a molecular weight of 497.04 g/mol, XLogP of 6.12, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-tert-butyl-1-[[5-(2-chlorophenoxy)-3-methyl-1-phenylpyrazol-4-yl]methyl]-1-[[(2S)-oxolan-2-yl]methyl]urea is sourced from PubChem (CID 93136170), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).