1-(5-tert-butyl-1H-pyrazol-3-yl)-3-[4-[5-(2-hydroxypent-4-ynoxy)benzimidazol-1-yl]phenyl]urea

C26H28N6O3 — CID 175590345

IUPAC1-(5-tert-butyl-1H-pyrazol-3-yl)-3-[4-[5-(2-hydroxypent-4-ynoxy)benzimidazol-1-yl]phenyl]urea
SMILESC#CCC(O)COc1ccc2c(c1)ncn2-c1ccc(NC(=O)Nc2cc(C(C)(C)C)[nH]n2)cc1
InChIInChI=1S/C26H28N6O3/c1-5-6-19(33)15-35-20-11-12-22-21(13-20)27-16-32(22)18-9-7-17(8-10-18)28-25(34)29-24-14-23(30-31-24)26(2,3)4/h1,7-14,16,19,33H,6,15H2,2-4H3,(H3,28,29,30,31,34)
InChIKeyRQFNOHBVCVPVNQ-UHFFFAOYSA-N
MW472.55 g/mol
LogP4.45
Rot. Bonds7

About 1-(5-tert-butyl-1H-pyrazol-3-yl)-3-[4-[5-(2-hydroxypent-4-ynoxy)benzimidazol-1-yl]phenyl]urea

1-(5-tert-butyl-1H-pyrazol-3-yl)-3-[4-[5-(2-hydroxypent-4-ynoxy)benzimidazol-1-yl]phenyl]urea (PubChem CID 175590345) has the molecular formula C26H28N6O3 and a molecular weight of 472.55 g/mol. Its IUPAC name is 1-(5-tert-butyl-1H-pyrazol-3-yl)-3-[4-[5-(2-hydroxypent-4-ynoxy)benzimidazol-1-yl]phenyl]urea.

Molecular Properties

Compound Name1-(5-tert-butyl-1H-pyrazol-3-yl)-3-[4-[5-(2-hydroxypent-4-ynoxy)benzimidazol-1-yl]phenyl]urea
PubChem CID175590345
Molecular FormulaC26H28N6O3
Molecular Weight472.55 g/mol
Exact Mass472.22
IUPAC Name1-(5-tert-butyl-1H-pyrazol-3-yl)-3-[4-[5-(2-hydroxypent-4-ynoxy)benzimidazol-1-yl]phenyl]urea
SMILESC#CCC(O)COc1ccc2c(c1)ncn2-c1ccc(NC(=O)Nc2cc(C(C)(C)C)[nH]n2)cc1
InChIInChI=1S/C26H28N6O3/c1-5-6-19(33)15-35-20-11-12-22-21(13-20)27-16-32(22)18-9-7-17(8-10-18)28-25(34)29-24-14-23(30-31-24)26(2,3)4/h1,7-14,16,19,33H,6,15H2,2-4H3,(H3,28,29,30,31,34)
InChIKeyRQFNOHBVCVPVNQ-UHFFFAOYSA-N
XLogP4.45
TPSA117.09 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500472.55
LogP ≤ 54.45
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Related Compounds

1-(5-tert-butyl-1H-pyrazol-3-yl)-3-[4-[5-(2-ethoxyethoxy)benzimidazol-1-yl]phenyl]urea
CID 130424450
1-[4-[5-[2-(azepan-2-yl)ethoxy]benzimidazol-1-yl]phenyl]-3-(5-tert-butyl-1H-pyrazol-3-yl)urea
CID 137375423
1-(5-tert-butyl-1H-pyrazol-3-yl)-3-[4-[5-[7-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]heptoxy]benzimidazol-1-yl]phenyl]urea
CID 162680618
1-(5-tert-butyl-1,2-oxazol-3-yl)-3-[4-[5-(trifluoromethoxy)benzimidazol-1-yl]phenyl]urea
CID 130424519
[3-[4-[5-[1-[4-[(5-tert-butyl-1H-pyrazol-3-yl)carbamoylamino]phenyl]benzimidazol-5-yl]oxypentylamino]-1,3-dioxoisoindol-2-yl]-2,6-dioxopiperidin-1-yl]methyl 2-methylpropanoate
CID 175590344
[4-(5-ethoxybenzimidazol-1-yl)phenyl]carbamic acid
CID 137375457
1-(5-tert-butyl-1H-pyrazol-3-yl)-3-(4-methylphenyl)urea
CID 104620496
[[4-[2-[2-[1-[4-[(5-tert-butyl-1H-pyrazol-3-yl)carbamoylamino]phenyl]benzimidazol-5-yl]oxyethoxy]ethylamino]-1,3-dioxoisoindol-2-yl]-(2,6-dioxopiperidin-1-yl)methyl] (2S)-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate
CID 175713013
tert-butyl 2-[1-[4-(phenoxycarbonylamino)phenyl]benzimidazol-5-yl]oxyacetate
CID 162680554
1-(5-tert-butyl-1,2-oxazol-3-yl)-3-[4-(5-fluorobenzimidazol-1-yl)phenyl]urea
CID 130424469
carbamoyl 4-[1-[4-[(3-tert-butyl-1H-pyrazol-5-yl)carbamoylamino]phenyl]benzimidazol-5-yl]oxypyridine-2-carboxylate
CID 174930375
N-(5-tert-butyl-1H-pyrazol-3-yl)formamide;N-methyl-4-[5-(trifluoromethyl)benzimidazol-1-yl]aniline
CID 145364918

Frequently Asked Questions

What is the IUPAC name of 1-(5-tert-butyl-1H-pyrazol-3-yl)-3-[4-[5-(2-hydroxypent-4-ynoxy)benzimidazol-1-yl]phenyl]urea?
The IUPAC name of 1-(5-tert-butyl-1H-pyrazol-3-yl)-3-[4-[5-(2-hydroxypent-4-ynoxy)benzimidazol-1-yl]phenyl]urea (CID 175590345) is 1-(5-tert-butyl-1H-pyrazol-3-yl)-3-[4-[5-(2-hydroxypent-4-ynoxy)benzimidazol-1-yl]phenyl]urea.
What is the SMILES notation for 1-(5-tert-butyl-1H-pyrazol-3-yl)-3-[4-[5-(2-hydroxypent-4-ynoxy)benzimidazol-1-yl]phenyl]urea?
The canonical SMILES for 1-(5-tert-butyl-1H-pyrazol-3-yl)-3-[4-[5-(2-hydroxypent-4-ynoxy)benzimidazol-1-yl]phenyl]urea is C#CCC(O)COc1ccc2c(c1)ncn2-c1ccc(NC(=O)Nc2cc(C(C)(C)C)[nH]n2)cc1.
What is the InChIKey of 1-(5-tert-butyl-1H-pyrazol-3-yl)-3-[4-[5-(2-hydroxypent-4-ynoxy)benzimidazol-1-yl]phenyl]urea?
The InChIKey is RQFNOHBVCVPVNQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H28N6O3/c1-5-6-19(33)15-35-20-11-12-22-21(13-20)27-16-32(22)18-9-7-17(8-10-18)28-25(34)29-24-14-23(30-31-24)26(2,3)4/h1,7-14,16,19,33H,6,15H2,2-4H3,(H3,28,29,30,31,34).
What are the key properties of 1-(5-tert-butyl-1H-pyrazol-3-yl)-3-[4-[5-(2-hydroxypent-4-ynoxy)benzimidazol-1-yl]phenyl]urea?
1-(5-tert-butyl-1H-pyrazol-3-yl)-3-[4-[5-(2-hydroxypent-4-ynoxy)benzimidazol-1-yl]phenyl]urea has a molecular weight of 472.55 g/mol, XLogP of 4.45, 7 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(5-tert-butyl-1H-pyrazol-3-yl)-3-[4-[5-(2-hydroxypent-4-ynoxy)benzimidazol-1-yl]phenyl]urea is sourced from PubChem (CID 175590345), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).