tert-butyl N-[3-[[3-tert-butyl-1-(3-methylphenyl)pyrazol-5-yl]carbamoylamino]phenyl]carbamate

C26H33N5O3 — CID 101043408

IUPACtert-butyl N-[3-[[3-tert-butyl-1-(3-methylphenyl)pyrazol-5-yl]carbamoylamino]phenyl]carbamate
SMILESCc1cccc(-n2nc(C(C)(C)C)cc2NC(=O)Nc2cccc(NC(=O)OC(C)(C)C)c2)c1
InChIInChI=1S/C26H33N5O3/c1-17-10-8-13-20(14-17)31-22(16-21(30-31)25(2,3)4)29-23(32)27-18-11-9-12-19(15-18)28-24(33)34-26(5,6)7/h8-16H,1-7H3,(H,28,33)(H2,27,29,32)
InChIKeyKJBPBGHUMYZQKQ-UHFFFAOYSA-N
MW463.58 g/mol
LogP6.47
Rot. Bonds4

About tert-butyl N-[3-[[3-tert-butyl-1-(3-methylphenyl)pyrazol-5-yl]carbamoylamino]phenyl]carbamate

tert-butyl N-[3-[[3-tert-butyl-1-(3-methylphenyl)pyrazol-5-yl]carbamoylamino]phenyl]carbamate (PubChem CID 101043408) has the molecular formula C26H33N5O3 and a molecular weight of 463.58 g/mol. Its IUPAC name is tert-butyl N-[3-[[3-tert-butyl-1-(3-methylphenyl)pyrazol-5-yl]carbamoylamino]phenyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[3-[[3-tert-butyl-1-(3-methylphenyl)pyrazol-5-yl]carbamoylamino]phenyl]carbamate
PubChem CID101043408
Molecular FormulaC26H33N5O3
Molecular Weight463.58 g/mol
Exact Mass463.26
IUPAC Nametert-butyl N-[3-[[3-tert-butyl-1-(3-methylphenyl)pyrazol-5-yl]carbamoylamino]phenyl]carbamate
SMILESCc1cccc(-n2nc(C(C)(C)C)cc2NC(=O)Nc2cccc(NC(=O)OC(C)(C)C)c2)c1
InChIInChI=1S/C26H33N5O3/c1-17-10-8-13-20(14-17)31-22(16-21(30-31)25(2,3)4)29-23(32)27-18-11-9-12-19(15-18)28-24(33)34-26(5,6)7/h8-16H,1-7H3,(H,28,33)(H2,27,29,32)
InChIKeyKJBPBGHUMYZQKQ-UHFFFAOYSA-N
XLogP6.47
TPSA97.28 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500463.58
LogP ≤ 56.47
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Related Compounds

1-[3-tert-butyl-1-(3-methylphenyl)pyrazol-5-yl]-3-(2-hydroxyethyl)urea
CID 48741757
tert-butyl N-[3-tert-butyl-1-(3-morpholin-4-ylphenyl)pyrazol-5-yl]carbamate
CID 86686707
5-amino-1-[4-[[3-tert-butyl-1-(3-methylphenyl)pyrazol-5-yl]carbamoylamino]phenyl]imidazole-4-carboxamide
CID 15986665
1-[3-tert-butyl-1-(3,5-dimethylphenyl)pyrazol-5-yl]-3-(4-pyridin-4-yloxyphenyl)urea
CID 141209874
N-[3-tert-butyl-1-(3-methylphenyl)pyrazol-5-yl]-2-[(3-methylphenyl)carbamoyl-propylamino]acetamide
CID 1056726
1-[4-(6-aminopurin-9-yl)phenyl]-3-[3-tert-butyl-1-(3-methylphenyl)pyrazol-5-yl]urea
CID 15986479
1-[3-tert-butyl-1-(4-methylphenyl)pyrazol-5-yl]-3-(3,5-difluorophenyl)urea
CID 162645586
1-[1-(4-aminophenyl)-3-tert-butylpyrazol-5-yl]-3-phenylurea
CID 10871795
N-[3-tert-butyl-1-(3-methylphenyl)pyrazol-5-yl]-5-methyl-2-sulfamoylbenzamide
CID 154806807
tert-butyl N-[(2S)-1-oxo-1-[[3-[5-(phenylcarbamoylamino)-3-(trifluoromethyl)pyrazol-1-yl]phenyl]methylamino]propan-2-yl]carbamate
CID 86611420
N-[3-tert-butyl-1-(4-methylphenyl)pyrazol-5-yl]-2-(3-methylphenyl)acetamide
CID 67091317
N-[3-tert-butyl-1-(3-methylphenyl)pyrazol-5-yl]-3-(2,5-dioxopyrrolidin-1-yl)propanamide
CID 55647721

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[3-[[3-tert-butyl-1-(3-methylphenyl)pyrazol-5-yl]carbamoylamino]phenyl]carbamate?
The IUPAC name of tert-butyl N-[3-[[3-tert-butyl-1-(3-methylphenyl)pyrazol-5-yl]carbamoylamino]phenyl]carbamate (CID 101043408) is tert-butyl N-[3-[[3-tert-butyl-1-(3-methylphenyl)pyrazol-5-yl]carbamoylamino]phenyl]carbamate.
What is the SMILES notation for tert-butyl N-[3-[[3-tert-butyl-1-(3-methylphenyl)pyrazol-5-yl]carbamoylamino]phenyl]carbamate?
The canonical SMILES for tert-butyl N-[3-[[3-tert-butyl-1-(3-methylphenyl)pyrazol-5-yl]carbamoylamino]phenyl]carbamate is Cc1cccc(-n2nc(C(C)(C)C)cc2NC(=O)Nc2cccc(NC(=O)OC(C)(C)C)c2)c1.
What is the InChIKey of tert-butyl N-[3-[[3-tert-butyl-1-(3-methylphenyl)pyrazol-5-yl]carbamoylamino]phenyl]carbamate?
The InChIKey is KJBPBGHUMYZQKQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H33N5O3/c1-17-10-8-13-20(14-17)31-22(16-21(30-31)25(2,3)4)29-23(32)27-18-11-9-12-19(15-18)28-24(33)34-26(5,6)7/h8-16H,1-7H3,(H,28,33)(H2,27,29,32).
What are the key properties of tert-butyl N-[3-[[3-tert-butyl-1-(3-methylphenyl)pyrazol-5-yl]carbamoylamino]phenyl]carbamate?
tert-butyl N-[3-[[3-tert-butyl-1-(3-methylphenyl)pyrazol-5-yl]carbamoylamino]phenyl]carbamate has a molecular weight of 463.58 g/mol, XLogP of 6.47, 4 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[3-[[3-tert-butyl-1-(3-methylphenyl)pyrazol-5-yl]carbamoylamino]phenyl]carbamate is sourced from PubChem (CID 101043408), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).