tert-butyl 4-[[3-[[3-tert-butyl-1-(4-methylphenyl)pyrazol-5-yl]carbamoylamino]-4-chlorophenyl]methyl]piperazine-1-carboxylate

C31H41ClN6O3 — CID 69455711

IUPACtert-butyl 4-[[3-[[3-tert-butyl-1-(4-methylphenyl)pyrazol-5-yl]carbamoylamino]-4-chlorophenyl]methyl]piperazine-1-carboxylate
SMILESCc1ccc(-n2nc(C(C)(C)C)cc2NC(=O)Nc2cc(CN3CCN(C(=O)OC(C)(C)C)CC3)ccc2Cl)cc1
InChIInChI=1S/C31H41ClN6O3/c1-21-8-11-23(12-9-21)38-27(19-26(35-38)30(2,3)4)34-28(39)33-25-18-22(10-13-24(25)32)20-36-14-16-37(17-15-36)29(40)41-31(5,6)7/h8-13,18-19H,14-17,20H2,1-7H3,(H2,33,34,39)
InChIKeyULCBKNUDWHIYHI-UHFFFAOYSA-N
MW581.16 g/mol
LogP6.83
Rot. Bonds5

About tert-butyl 4-[[3-[[3-tert-butyl-1-(4-methylphenyl)pyrazol-5-yl]carbamoylamino]-4-chlorophenyl]methyl]piperazine-1-carboxylate

tert-butyl 4-[[3-[[3-tert-butyl-1-(4-methylphenyl)pyrazol-5-yl]carbamoylamino]-4-chlorophenyl]methyl]piperazine-1-carboxylate (PubChem CID 69455711) has the molecular formula C31H41ClN6O3 and a molecular weight of 581.16 g/mol. Its IUPAC name is tert-butyl 4-[[3-[[3-tert-butyl-1-(4-methylphenyl)pyrazol-5-yl]carbamoylamino]-4-chlorophenyl]methyl]piperazine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[[3-[[3-tert-butyl-1-(4-methylphenyl)pyrazol-5-yl]carbamoylamino]-4-chlorophenyl]methyl]piperazine-1-carboxylate
PubChem CID69455711
Molecular FormulaC31H41ClN6O3
Molecular Weight581.16 g/mol
Exact Mass580.29
IUPAC Nametert-butyl 4-[[3-[[3-tert-butyl-1-(4-methylphenyl)pyrazol-5-yl]carbamoylamino]-4-chlorophenyl]methyl]piperazine-1-carboxylate
SMILESCc1ccc(-n2nc(C(C)(C)C)cc2NC(=O)Nc2cc(CN3CCN(C(=O)OC(C)(C)C)CC3)ccc2Cl)cc1
InChIInChI=1S/C31H41ClN6O3/c1-21-8-11-23(12-9-21)38-27(19-26(35-38)30(2,3)4)34-28(39)33-25-18-22(10-13-24(25)32)20-36-14-16-37(17-15-36)29(40)41-31(5,6)7/h8-13,18-19H,14-17,20H2,1-7H3,(H2,33,34,39)
InChIKeyULCBKNUDWHIYHI-UHFFFAOYSA-N
XLogP6.83
TPSA91.73 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500581.16
LogP ≤ 56.83
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Launch Full Analysis

Related Compounds

1-[4-[(1-acetylpiperidin-4-yl)methyl]phenyl]-3-[3-tert-butyl-1-(4-methylphenyl)pyrazol-5-yl]urea
CID 11283189
methyl 4-[[4-chloro-3-[(6-methyl-3-pyridinyl)carbamoylamino]phenyl]methyl]piperazine-1-carboxylate
CID 66546214
1-[3-tert-butyl-1-(4-methylphenyl)pyrazol-5-yl]-3-(3,5-difluorophenyl)urea
CID 162645586
ethyl 4-[2-[(3-tert-butyl-1-phenylpyrazol-5-yl)amino]-2-oxoethyl]piperazine-1-carboxylate
CID 27994543
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
N-[3-tert-butyl-1-(4-methylphenyl)pyrazol-5-yl]-2-(3-methylphenyl)acetamide
CID 67091317
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-(4-methylphenyl)pyrazol-5-yl]-3-[4-[(4-oxo-3-piperidin-1-yl-1,3-diazinan-1-yl)methyl]phenyl]urea
CID 69455087
tert-butyl 4-[[4-[2-(4-methylphenyl)-2-oxoethyl]phenyl]methyl]piperazine-1-carboxylate
CID 157379950
tert-butyl 4-[(4-chloro-3-propan-2-yloxyphenyl)methyl]piperazine-1-carboxylate
CID 135320754
1-[3-tert-butyl-1-(4-methylphenyl)pyrazol-5-yl]-3-[2-[[1-[2-(4-methoxyphenyl)acetyl]piperidin-4-yl]methyl]phenyl]urea
CID 68822994
[2-chloro-5-[[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]methyl]phenyl]-(3-hydroxy-2,3-dimethylbutan-2-yl)oxyborinic acid
CID 75492954

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[[3-[[3-tert-butyl-1-(4-methylphenyl)pyrazol-5-yl]carbamoylamino]-4-chlorophenyl]methyl]piperazine-1-carboxylate?
The IUPAC name of tert-butyl 4-[[3-[[3-tert-butyl-1-(4-methylphenyl)pyrazol-5-yl]carbamoylamino]-4-chlorophenyl]methyl]piperazine-1-carboxylate (CID 69455711) is tert-butyl 4-[[3-[[3-tert-butyl-1-(4-methylphenyl)pyrazol-5-yl]carbamoylamino]-4-chlorophenyl]methyl]piperazine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-[[3-[[3-tert-butyl-1-(4-methylphenyl)pyrazol-5-yl]carbamoylamino]-4-chlorophenyl]methyl]piperazine-1-carboxylate?
The canonical SMILES for tert-butyl 4-[[3-[[3-tert-butyl-1-(4-methylphenyl)pyrazol-5-yl]carbamoylamino]-4-chlorophenyl]methyl]piperazine-1-carboxylate is Cc1ccc(-n2nc(C(C)(C)C)cc2NC(=O)Nc2cc(CN3CCN(C(=O)OC(C)(C)C)CC3)ccc2Cl)cc1.
What is the InChIKey of tert-butyl 4-[[3-[[3-tert-butyl-1-(4-methylphenyl)pyrazol-5-yl]carbamoylamino]-4-chlorophenyl]methyl]piperazine-1-carboxylate?
The InChIKey is ULCBKNUDWHIYHI-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H41ClN6O3/c1-21-8-11-23(12-9-21)38-27(19-26(35-38)30(2,3)4)34-28(39)33-25-18-22(10-13-24(25)32)20-36-14-16-37(17-15-36)29(40)41-31(5,6)7/h8-13,18-19H,14-17,20H2,1-7H3,(H2,33,34,39).
What are the key properties of tert-butyl 4-[[3-[[3-tert-butyl-1-(4-methylphenyl)pyrazol-5-yl]carbamoylamino]-4-chlorophenyl]methyl]piperazine-1-carboxylate?
tert-butyl 4-[[3-[[3-tert-butyl-1-(4-methylphenyl)pyrazol-5-yl]carbamoylamino]-4-chlorophenyl]methyl]piperazine-1-carboxylate has a molecular weight of 581.16 g/mol, XLogP of 6.83, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[[3-[[3-tert-butyl-1-(4-methylphenyl)pyrazol-5-yl]carbamoylamino]-4-chlorophenyl]methyl]piperazine-1-carboxylate is sourced from PubChem (CID 69455711), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).