1-[3-tert-butyl-1-[3-(2-morpholin-4-ylethyl)phenyl]pyrazol-5-yl]-3-(4-chlorophenyl)urea

C26H32ClN5O2 — CID 18449858

IUPAC1-[3-tert-butyl-1-[3-(2-morpholin-4-ylethyl)phenyl]pyrazol-5-yl]-3-(4-chlorophenyl)urea
SMILESCC(C)(C)c1cc(NC(=O)Nc2ccc(Cl)cc2)n(-c2cccc(CCN3CCOCC3)c2)n1
InChIInChI=1S/C26H32ClN5O2/c1-26(2,3)23-18-24(29-25(33)28-21-9-7-20(27)8-10-21)32(30-23)22-6-4-5-19(17-22)11-12-31-13-15-34-16-14-31/h4-10,17-18H,11-16H2,1-3H3,(H2,28,29,33)
InChIKeySZPXVATYFAJROC-UHFFFAOYSA-N
MW482.03 g/mol
LogP5.34
Rot. Bonds6

About 1-[3-tert-butyl-1-[3-(2-morpholin-4-ylethyl)phenyl]pyrazol-5-yl]-3-(4-chlorophenyl)urea

1-[3-tert-butyl-1-[3-(2-morpholin-4-ylethyl)phenyl]pyrazol-5-yl]-3-(4-chlorophenyl)urea (PubChem CID 18449858) has the molecular formula C26H32ClN5O2 and a molecular weight of 482.03 g/mol. Its IUPAC name is 1-[3-tert-butyl-1-[3-(2-morpholin-4-ylethyl)phenyl]pyrazol-5-yl]-3-(4-chlorophenyl)urea.

Molecular Properties

Compound Name1-[3-tert-butyl-1-[3-(2-morpholin-4-ylethyl)phenyl]pyrazol-5-yl]-3-(4-chlorophenyl)urea
PubChem CID18449858
Molecular FormulaC26H32ClN5O2
Molecular Weight482.03 g/mol
Exact Mass481.22
IUPAC Name1-[3-tert-butyl-1-[3-(2-morpholin-4-ylethyl)phenyl]pyrazol-5-yl]-3-(4-chlorophenyl)urea
SMILESCC(C)(C)c1cc(NC(=O)Nc2ccc(Cl)cc2)n(-c2cccc(CCN3CCOCC3)c2)n1
InChIInChI=1S/C26H32ClN5O2/c1-26(2,3)23-18-24(29-25(33)28-21-9-7-20(27)8-10-21)32(30-23)22-6-4-5-19(17-22)11-12-31-13-15-34-16-14-31/h4-10,17-18H,11-16H2,1-3H3,(H2,28,29,33)
InChIKeySZPXVATYFAJROC-UHFFFAOYSA-N
XLogP5.34
TPSA71.42 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500482.03
LogP ≤ 55.34
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

N-((3Z)-5-Tert-butyl-2-phenyl-1,2-dihydro-3H-pyrazol-3-ylidene)-N'-(4-chlorophenyl)urea
CID 656949
Pyrazolourea, 1a
CID 25210518
1-(5-tert-Butyl-2-p-tolyl-2H-pyrazol-3-yl)-3-[4-(3-morpholin-4-yl-propyl)-naphthalen-1-yl]-urea
CID 9871518
1-(1-(3-(2-aminoethyl)phenyl)-3-tert-butyl-1H-pyrazol-5-yl)-3-(4-chlorophenyl)urea
CID 21867288
2-(3-(3-tert-butyl-5-(3-(4-chlorophenyl)ureido)-1H-pyrazol-1-yl)phenyl)acetamide
CID 21867334
1-(3-tert-butyl-1-m-tolyl-1H-pyrazol-5-yl)-3-(4-chlorophenyl)urea
CID 44473625
1-[3-Tert-butyl-1-[3-[(1,1,3-trioxo-1,2,5-thiadiazolidin-2-yl)methyl]phenyl]pyrazol-5-yl]-3-(4-chlorophenyl)urea
CID 52949788
1-(3-chloro-4-methylphenyl)-3-(4-morpholinylmethyl)-4-phenyl-1H-pyrazol-5-amine
CID 2434131
N-[5-(tert-butyl)-1-(2,4,6-trichlorophenyl)-1H-pyrazol-3-yl]-N'-morpholinourea
CID 2743140
1-(3-Tert-butyl-1-phenylpyrazol-5-yl)-3-(4-chlorophenyl)-1-methylurea
CID 10937832
1-[1-Benzyl-3-(2-methylcyclopropyl)pyrazol-5-yl]-3-(4-chlorophenyl)urea
CID 118715836
1-(1-(4-(aminomethyl)phenyl)-3-tert-butyl-1H-pyrazol-5-yl)-3-(4-chlorophenyl)urea
CID 21867350

Frequently Asked Questions

What is the IUPAC name of 1-[3-tert-butyl-1-[3-(2-morpholin-4-ylethyl)phenyl]pyrazol-5-yl]-3-(4-chlorophenyl)urea?
The IUPAC name of 1-[3-tert-butyl-1-[3-(2-morpholin-4-ylethyl)phenyl]pyrazol-5-yl]-3-(4-chlorophenyl)urea (CID 18449858) is 1-[3-tert-butyl-1-[3-(2-morpholin-4-ylethyl)phenyl]pyrazol-5-yl]-3-(4-chlorophenyl)urea.
What is the SMILES notation for 1-[3-tert-butyl-1-[3-(2-morpholin-4-ylethyl)phenyl]pyrazol-5-yl]-3-(4-chlorophenyl)urea?
The canonical SMILES for 1-[3-tert-butyl-1-[3-(2-morpholin-4-ylethyl)phenyl]pyrazol-5-yl]-3-(4-chlorophenyl)urea is CC(C)(C)c1cc(NC(=O)Nc2ccc(Cl)cc2)n(-c2cccc(CCN3CCOCC3)c2)n1.
What is the InChIKey of 1-[3-tert-butyl-1-[3-(2-morpholin-4-ylethyl)phenyl]pyrazol-5-yl]-3-(4-chlorophenyl)urea?
The InChIKey is SZPXVATYFAJROC-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H32ClN5O2/c1-26(2,3)23-18-24(29-25(33)28-21-9-7-20(27)8-10-21)32(30-23)22-6-4-5-19(17-22)11-12-31-13-15-34-16-14-31/h4-10,17-18H,11-16H2,1-3H3,(H2,28,29,33).
What are the key properties of 1-[3-tert-butyl-1-[3-(2-morpholin-4-ylethyl)phenyl]pyrazol-5-yl]-3-(4-chlorophenyl)urea?
1-[3-tert-butyl-1-[3-(2-morpholin-4-ylethyl)phenyl]pyrazol-5-yl]-3-(4-chlorophenyl)urea has a molecular weight of 482.03 g/mol, XLogP of 5.34, 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-[3-(2-morpholin-4-ylethyl)phenyl]pyrazol-5-yl]-3-(4-chlorophenyl)urea is sourced from PubChem (CID 18449858), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).