3-tert-butyl-1-[[1-(3-chlorophenyl)-3-methyl-5-phenoxypyrazol-4-yl]methyl]-1-[(4-fluorophenyl)methyl]urea

C29H30ClFN4O2 — CID 51068541

IUPAC3-tert-butyl-1-[[1-(3-chlorophenyl)-3-methyl-5-phenoxypyrazol-4-yl]methyl]-1-[(4-fluorophenyl)methyl]urea
SMILESCc1nn(-c2cccc(Cl)c2)c(Oc2ccccc2)c1CN(Cc1ccc(F)cc1)C(=O)NC(C)(C)C
InChIInChI=1S/C29H30ClFN4O2/c1-20-26(19-34(28(36)32-29(2,3)4)18-21-13-15-23(31)16-14-21)27(37-25-11-6-5-7-12-25)35(33-20)24-10-8-9-22(30)17-24/h5-17H,18-19H2,1-4H3,(H,32,36)
InChIKeyXZTSAUVYCYRHNJ-UHFFFAOYSA-N
MW521.04 g/mol
LogP7.28
Rot. Bonds7

About 3-tert-butyl-1-[[1-(3-chlorophenyl)-3-methyl-5-phenoxypyrazol-4-yl]methyl]-1-[(4-fluorophenyl)methyl]urea

3-tert-butyl-1-[[1-(3-chlorophenyl)-3-methyl-5-phenoxypyrazol-4-yl]methyl]-1-[(4-fluorophenyl)methyl]urea (PubChem CID 51068541) has the molecular formula C29H30ClFN4O2 and a molecular weight of 521.04 g/mol. Its IUPAC name is 3-tert-butyl-1-[[1-(3-chlorophenyl)-3-methyl-5-phenoxypyrazol-4-yl]methyl]-1-[(4-fluorophenyl)methyl]urea.

Molecular Properties

Compound Name3-tert-butyl-1-[[1-(3-chlorophenyl)-3-methyl-5-phenoxypyrazol-4-yl]methyl]-1-[(4-fluorophenyl)methyl]urea
PubChem CID51068541
Molecular FormulaC29H30ClFN4O2
Molecular Weight521.04 g/mol
Exact Mass520.20
IUPAC Name3-tert-butyl-1-[[1-(3-chlorophenyl)-3-methyl-5-phenoxypyrazol-4-yl]methyl]-1-[(4-fluorophenyl)methyl]urea
SMILESCc1nn(-c2cccc(Cl)c2)c(Oc2ccccc2)c1CN(Cc1ccc(F)cc1)C(=O)NC(C)(C)C
InChIInChI=1S/C29H30ClFN4O2/c1-20-26(19-34(28(36)32-29(2,3)4)18-21-13-15-23(31)16-14-21)27(37-25-11-6-5-7-12-25)35(33-20)24-10-8-9-22(30)17-24/h5-17H,18-19H2,1-4H3,(H,32,36)
InChIKeyXZTSAUVYCYRHNJ-UHFFFAOYSA-N
XLogP7.28
TPSA59.39 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500521.04
LogP ≤ 57.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

N-benzyl-N-[[1-(3-chlorophenyl)-3-methyl-5-phenoxypyrazol-4-yl]methyl]-2-methylpropanamide
CID 51068428
1-benzyl-1-[[1-(3-chlorophenyl)-5-(4-methoxyphenoxy)-3-methylpyrazol-4-yl]methyl]-3-(2-methoxyphenyl)urea
CID 51068523
3-tert-butyl-1-(2-methoxyethyl)-1-[[3-methyl-5-(3-methylphenoxy)-1-phenylpyrazol-4-yl]methyl]urea
CID 51069388
N-[[1-(3-chlorophenyl)-3-methyl-5-phenoxypyrazol-4-yl]methyl]-N-(cyclopropylmethyl)-2-methoxyacetamide
CID 51068466
2-chloro-N-[(4-fluorophenyl)methyl]-N-[[5-(2-methoxyphenoxy)-3-methyl-1-phenylpyrazol-4-yl]methyl]benzamide
CID 51069020
N-[[1-(3-chlorophenyl)-3-methyl-5-phenoxypyrazol-4-yl]methyl]-N-cyclopropyl-4-methoxybenzamide
CID 51068442
N-(cyclopropylmethyl)-4-fluoro-N-[[3-methyl-5-(3-methylphenoxy)-1-phenylpyrazol-4-yl]methyl]benzamide
CID 51069135
(2S)-1-[[1-(3-chlorophenyl)-3-methyl-5-phenoxypyrazol-4-yl]methyl-(2-methylpropyl)amino]-3-[(2-methylpropan-2-yl)oxy]propan-2-ol
CID 93217294
3-tert-butyl-1-[[5-(2-chlorophenoxy)-3-methyl-1-phenylpyrazol-4-yl]methyl]-1-[[(2S)-oxolan-2-yl]methyl]urea
CID 93136170
4-fluoro-N-[[5-(4-methoxyphenoxy)-3-methyl-1-phenylpyrazol-4-yl]methyl]-N-(2-methylpropyl)benzamide
CID 51069031
N-benzyl-N-[[5-(4-methoxyphenoxy)-3-methyl-1-phenylpyrazol-4-yl]methyl]benzamide
CID 51069056
1-[[1-(3-chlorophenyl)-5-(4-methoxyphenoxy)-3-methylpyrazol-4-yl]methyl]-3-propan-2-yl-1-propylurea
CID 51068528

Frequently Asked Questions

What is the IUPAC name of 3-tert-butyl-1-[[1-(3-chlorophenyl)-3-methyl-5-phenoxypyrazol-4-yl]methyl]-1-[(4-fluorophenyl)methyl]urea?
The IUPAC name of 3-tert-butyl-1-[[1-(3-chlorophenyl)-3-methyl-5-phenoxypyrazol-4-yl]methyl]-1-[(4-fluorophenyl)methyl]urea (CID 51068541) is 3-tert-butyl-1-[[1-(3-chlorophenyl)-3-methyl-5-phenoxypyrazol-4-yl]methyl]-1-[(4-fluorophenyl)methyl]urea.
What is the SMILES notation for 3-tert-butyl-1-[[1-(3-chlorophenyl)-3-methyl-5-phenoxypyrazol-4-yl]methyl]-1-[(4-fluorophenyl)methyl]urea?
The canonical SMILES for 3-tert-butyl-1-[[1-(3-chlorophenyl)-3-methyl-5-phenoxypyrazol-4-yl]methyl]-1-[(4-fluorophenyl)methyl]urea is Cc1nn(-c2cccc(Cl)c2)c(Oc2ccccc2)c1CN(Cc1ccc(F)cc1)C(=O)NC(C)(C)C.
What is the InChIKey of 3-tert-butyl-1-[[1-(3-chlorophenyl)-3-methyl-5-phenoxypyrazol-4-yl]methyl]-1-[(4-fluorophenyl)methyl]urea?
The InChIKey is XZTSAUVYCYRHNJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H30ClFN4O2/c1-20-26(19-34(28(36)32-29(2,3)4)18-21-13-15-23(31)16-14-21)27(37-25-11-6-5-7-12-25)35(33-20)24-10-8-9-22(30)17-24/h5-17H,18-19H2,1-4H3,(H,32,36).
What are the key properties of 3-tert-butyl-1-[[1-(3-chlorophenyl)-3-methyl-5-phenoxypyrazol-4-yl]methyl]-1-[(4-fluorophenyl)methyl]urea?
3-tert-butyl-1-[[1-(3-chlorophenyl)-3-methyl-5-phenoxypyrazol-4-yl]methyl]-1-[(4-fluorophenyl)methyl]urea has a molecular weight of 521.04 g/mol, XLogP of 7.28, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-tert-butyl-1-[[1-(3-chlorophenyl)-3-methyl-5-phenoxypyrazol-4-yl]methyl]-1-[(4-fluorophenyl)methyl]urea is sourced from PubChem (CID 51068541), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).