1-[3-tert-butyl-1-(4-methylphenyl)pyrazol-5-yl]-3-(4-methylpent-2-en-3-yl)urea

C21H30N4O — CID 91309352

IUPAC1-[3-tert-butyl-1-(4-methylphenyl)pyrazol-5-yl]-3-(4-methylpent-2-en-3-yl)urea
SMILESCC=C(NC(=O)Nc1cc(C(C)(C)C)nn1-c1ccc(C)cc1)C(C)C
InChIInChI=1S/C21H30N4O/c1-8-17(14(2)3)22-20(26)23-19-13-18(21(5,6)7)24-25(19)16-11-9-15(4)10-12-16/h8-14H,1-7H3,(H2,22,23,26)
InChIKeyYYNRXCBVZNYDQZ-UHFFFAOYSA-N
MW354.50 g/mol
LogP5.16
Rot. Bonds4

About 1-[3-tert-butyl-1-(4-methylphenyl)pyrazol-5-yl]-3-(4-methylpent-2-en-3-yl)urea

1-[3-tert-butyl-1-(4-methylphenyl)pyrazol-5-yl]-3-(4-methylpent-2-en-3-yl)urea (PubChem CID 91309352) has the molecular formula C21H30N4O and a molecular weight of 354.50 g/mol. Its IUPAC name is 1-[3-tert-butyl-1-(4-methylphenyl)pyrazol-5-yl]-3-(4-methylpent-2-en-3-yl)urea.

Molecular Properties

Compound Name1-[3-tert-butyl-1-(4-methylphenyl)pyrazol-5-yl]-3-(4-methylpent-2-en-3-yl)urea
PubChem CID91309352
Molecular FormulaC21H30N4O
Molecular Weight354.50 g/mol
Exact Mass354.24
IUPAC Name1-[3-tert-butyl-1-(4-methylphenyl)pyrazol-5-yl]-3-(4-methylpent-2-en-3-yl)urea
SMILESCC=C(NC(=O)Nc1cc(C(C)(C)C)nn1-c1ccc(C)cc1)C(C)C
InChIInChI=1S/C21H30N4O/c1-8-17(14(2)3)22-20(26)23-19-13-18(21(5,6)7)24-25(19)16-11-9-15(4)10-12-16/h8-14H,1-7H3,(H2,22,23,26)
InChIKeyYYNRXCBVZNYDQZ-UHFFFAOYSA-N
XLogP5.16
TPSA58.95 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500354.50
LogP ≤ 55.16
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

(4-methylphenyl) N-[3-tert-butyl-1-(4-methylphenyl)pyrazol-5-yl]carbamate
CID 67091124
1-[3-tert-butyl-1-(4-methylphenyl)pyrazol-5-yl]-3-(3,5-difluorophenyl)urea
CID 162645586
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-[4-(2-methylpropanoyl)piperazin-1-yl]phenyl]urea
CID 69110777
(3R)-N-[3-tert-butyl-1-(4-methylphenyl)pyrazol-5-yl]-3,5,5-trimethylhexanamide
CID 7499427
N-[3-tert-butyl-1-(4-methylphenyl)pyrazol-5-yl]-2-methoxyacetamide
CID 42732681
3-amino-N-[3-tert-butyl-1-(4-methylphenyl)pyrazol-5-yl]propanamide
CID 119293994
N-[3-tert-butyl-1-(4-methylphenyl)pyrazol-5-yl]-2-hydroxy-2-(4-methoxyphenyl)acetamide
CID 67091609
[(2Z,4E)-hepta-2,4-dien-4-yl] N-[3-tert-butyl-1-(4-methylphenyl)pyrazol-5-yl]carbamate
CID 142235460
N-[3-tert-butyl-1-(4-methylphenyl)pyrazol-5-yl]-4-ethylbenzamide
CID 42732616
1-[3-tert-butyl-1-(4-methylphenyl)pyrazol-5-yl]-3-(4-pyridin-3-ylphenyl)urea
CID 71695585
N-[3-tert-butyl-1-(4-methylphenyl)pyrazol-5-yl]-2-[(2-chloroacetyl)-propan-2-ylamino]acetamide
CID 1052193

Frequently Asked Questions

What is the IUPAC name of 1-[3-tert-butyl-1-(4-methylphenyl)pyrazol-5-yl]-3-(4-methylpent-2-en-3-yl)urea?
The IUPAC name of 1-[3-tert-butyl-1-(4-methylphenyl)pyrazol-5-yl]-3-(4-methylpent-2-en-3-yl)urea (CID 91309352) is 1-[3-tert-butyl-1-(4-methylphenyl)pyrazol-5-yl]-3-(4-methylpent-2-en-3-yl)urea.
What is the SMILES notation for 1-[3-tert-butyl-1-(4-methylphenyl)pyrazol-5-yl]-3-(4-methylpent-2-en-3-yl)urea?
The canonical SMILES for 1-[3-tert-butyl-1-(4-methylphenyl)pyrazol-5-yl]-3-(4-methylpent-2-en-3-yl)urea is CC=C(NC(=O)Nc1cc(C(C)(C)C)nn1-c1ccc(C)cc1)C(C)C.
What is the InChIKey of 1-[3-tert-butyl-1-(4-methylphenyl)pyrazol-5-yl]-3-(4-methylpent-2-en-3-yl)urea?
The InChIKey is YYNRXCBVZNYDQZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H30N4O/c1-8-17(14(2)3)22-20(26)23-19-13-18(21(5,6)7)24-25(19)16-11-9-15(4)10-12-16/h8-14H,1-7H3,(H2,22,23,26).
What are the key properties of 1-[3-tert-butyl-1-(4-methylphenyl)pyrazol-5-yl]-3-(4-methylpent-2-en-3-yl)urea?
1-[3-tert-butyl-1-(4-methylphenyl)pyrazol-5-yl]-3-(4-methylpent-2-en-3-yl)urea has a molecular weight of 354.50 g/mol, XLogP of 5.16, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-tert-butyl-1-(4-methylphenyl)pyrazol-5-yl]-3-(4-methylpent-2-en-3-yl)urea is sourced from PubChem (CID 91309352), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).