1-[3-tert-butyl-1-(4-methylphenyl)pyrazol-5-yl]-3-[4-[[4-(2-methylphenyl)-3-oxopiperazin-1-yl]methyl]phenyl]urea;hydrochloride

C33H39ClN6O2 — CID 69457959

IUPAC1-[3-tert-butyl-1-(4-methylphenyl)pyrazol-5-yl]-3-[4-[[4-(2-methylphenyl)-3-oxopiperazin-1-yl]methyl]phenyl]urea;hydrochloride
SMILESCc1ccc(-n2nc(C(C)(C)C)cc2NC(=O)Nc2ccc(CN3CCN(c4ccccc4C)C(=O)C3)cc2)cc1.Cl
InChIInChI=1S/C33H38N6O2.ClH/c1-23-10-16-27(17-11-23)39-30(20-29(36-39)33(3,4)5)35-32(41)34-26-14-12-25(13-15-26)21-37-18-19-38(31(40)22-37)28-9-7-6-8-24(28)2;/h6-17,20H,18-19,21-22H2,1-5H3,(H2,34,35,41);1H
InChIKeyHONMZAXZSWSCFI-UHFFFAOYSA-N
MW587.17 g/mol
LogP6.70
Rot. Bonds6

About 1-[3-tert-butyl-1-(4-methylphenyl)pyrazol-5-yl]-3-[4-[[4-(2-methylphenyl)-3-oxopiperazin-1-yl]methyl]phenyl]urea;hydrochloride

1-[3-tert-butyl-1-(4-methylphenyl)pyrazol-5-yl]-3-[4-[[4-(2-methylphenyl)-3-oxopiperazin-1-yl]methyl]phenyl]urea;hydrochloride (PubChem CID 69457959) has the molecular formula C33H39ClN6O2 and a molecular weight of 587.17 g/mol. Its IUPAC name is 1-[3-tert-butyl-1-(4-methylphenyl)pyrazol-5-yl]-3-[4-[[4-(2-methylphenyl)-3-oxopiperazin-1-yl]methyl]phenyl]urea;hydrochloride.

Molecular Properties

Compound Name1-[3-tert-butyl-1-(4-methylphenyl)pyrazol-5-yl]-3-[4-[[4-(2-methylphenyl)-3-oxopiperazin-1-yl]methyl]phenyl]urea;hydrochloride
PubChem CID69457959
Molecular FormulaC33H39ClN6O2
Molecular Weight587.17 g/mol
Exact Mass586.28
IUPAC Name1-[3-tert-butyl-1-(4-methylphenyl)pyrazol-5-yl]-3-[4-[[4-(2-methylphenyl)-3-oxopiperazin-1-yl]methyl]phenyl]urea;hydrochloride
SMILESCc1ccc(-n2nc(C(C)(C)C)cc2NC(=O)Nc2ccc(CN3CCN(c4ccccc4C)C(=O)C3)cc2)cc1.Cl
InChIInChI=1S/C33H38N6O2.ClH/c1-23-10-16-27(17-11-23)39-30(20-29(36-39)33(3,4)5)35-32(41)34-26-14-12-25(13-15-26)21-37-18-19-38(31(40)22-37)28-9-7-6-8-24(28)2;/h6-17,20H,18-19,21-22H2,1-5H3,(H2,34,35,41);1H
InChIKeyHONMZAXZSWSCFI-UHFFFAOYSA-N
XLogP6.70
TPSA82.50 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500587.17
LogP ≤ 56.70
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

1-[3-tert-butyl-1-(4-methylphenyl)pyrazol-5-yl]-3-[4-[[3-(2-methylphenyl)-4-oxo-1,3-diazinan-1-yl]methyl]phenyl]urea
CID 69458944
1-[3-tert-butyl-1-(4-methylphenyl)pyrazol-5-yl]-3-[4-[(3-oxo-4-phenyl-1,4-diazepan-1-yl)methyl]phenyl]urea
CID 69459981
1-(3-tert-butyl-1-phenylpyrazol-5-yl)-3-[4-[[3-(2-methylphenyl)-4-oxo-1,3-diazinan-1-yl]methyl]phenyl]urea
CID 69455458
1-[3-tert-butyl-1-(4-methylphenyl)pyrazol-5-yl]-3-[4-[(4-oxo-3-piperidin-1-yl-1,3-diazinan-1-yl)methyl]phenyl]urea
CID 69455087
1-[4-[(1-acetylpiperidin-4-yl)methyl]phenyl]-3-[3-tert-butyl-1-(4-methylphenyl)pyrazol-5-yl]urea
CID 11283189
1-[1-(4-aminophenyl)-3-tert-butylpyrazol-5-yl]-3-phenylurea
CID 10871795
1-[3-tert-butyl-1-(4-methylphenyl)pyrazol-5-yl]-3-(3,5-difluorophenyl)urea
CID 162645586
1-[3-tert-butyl-1-(4-methylphenyl)pyrazol-5-yl]-3-[4-[[1-(2-methyl-2-phenylpropanoyl)piperidin-4-yl]methyl]phenyl]urea
CID 68823361
1-[3-tert-butyl-1-(4-methylphenyl)pyrazol-5-yl]-3-(4-pyridin-3-ylphenyl)urea
CID 71695585
tert-butyl 4-[[3-[[3-tert-butyl-1-(4-methylphenyl)pyrazol-5-yl]carbamoylamino]-4-chlorophenyl]methyl]piperazine-1-carboxylate
CID 69455711
1-[3-tert-butyl-1-(4-methylphenyl)pyrazol-5-yl]-3-[4-[4-(2-methylpropanoyl)piperazin-1-yl]phenyl]urea
CID 69110777
1-[3-tert-butyl-1-[4-[(2-methyl-3,4,5-trioxopyrazolidin-1-yl)methyl]phenyl]pyrazol-5-yl]-3-(4-chlorophenyl)urea
CID 10346192

Frequently Asked Questions

What is the IUPAC name of 1-[3-tert-butyl-1-(4-methylphenyl)pyrazol-5-yl]-3-[4-[[4-(2-methylphenyl)-3-oxopiperazin-1-yl]methyl]phenyl]urea;hydrochloride?
The IUPAC name of 1-[3-tert-butyl-1-(4-methylphenyl)pyrazol-5-yl]-3-[4-[[4-(2-methylphenyl)-3-oxopiperazin-1-yl]methyl]phenyl]urea;hydrochloride (CID 69457959) is 1-[3-tert-butyl-1-(4-methylphenyl)pyrazol-5-yl]-3-[4-[[4-(2-methylphenyl)-3-oxopiperazin-1-yl]methyl]phenyl]urea;hydrochloride.
What is the SMILES notation for 1-[3-tert-butyl-1-(4-methylphenyl)pyrazol-5-yl]-3-[4-[[4-(2-methylphenyl)-3-oxopiperazin-1-yl]methyl]phenyl]urea;hydrochloride?
The canonical SMILES for 1-[3-tert-butyl-1-(4-methylphenyl)pyrazol-5-yl]-3-[4-[[4-(2-methylphenyl)-3-oxopiperazin-1-yl]methyl]phenyl]urea;hydrochloride is Cc1ccc(-n2nc(C(C)(C)C)cc2NC(=O)Nc2ccc(CN3CCN(c4ccccc4C)C(=O)C3)cc2)cc1.Cl.
What is the InChIKey of 1-[3-tert-butyl-1-(4-methylphenyl)pyrazol-5-yl]-3-[4-[[4-(2-methylphenyl)-3-oxopiperazin-1-yl]methyl]phenyl]urea;hydrochloride?
The InChIKey is HONMZAXZSWSCFI-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H38N6O2.ClH/c1-23-10-16-27(17-11-23)39-30(20-29(36-39)33(3,4)5)35-32(41)34-26-14-12-25(13-15-26)21-37-18-19-38(31(40)22-37)28-9-7-6-8-24(28)2;/h6-17,20H,18-19,21-22H2,1-5H3,(H2,34,35,41);1H.
What are the key properties of 1-[3-tert-butyl-1-(4-methylphenyl)pyrazol-5-yl]-3-[4-[[4-(2-methylphenyl)-3-oxopiperazin-1-yl]methyl]phenyl]urea;hydrochloride?
1-[3-tert-butyl-1-(4-methylphenyl)pyrazol-5-yl]-3-[4-[[4-(2-methylphenyl)-3-oxopiperazin-1-yl]methyl]phenyl]urea;hydrochloride has a molecular weight of 587.17 g/mol, XLogP of 6.70, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-tert-butyl-1-(4-methylphenyl)pyrazol-5-yl]-3-[4-[[4-(2-methylphenyl)-3-oxopiperazin-1-yl]methyl]phenyl]urea;hydrochloride is sourced from PubChem (CID 69457959), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).