1-(1H-indazol-5-yl)-3-[[4-methyl-2-(oxolan-2-ylmethoxy)phenyl]methyl]urea

C21H24N4O3 — CID 166217844

IUPAC1-(1H-indazol-5-yl)-3-[[4-methyl-2-(oxolan-2-ylmethoxy)phenyl]methyl]urea
SMILESCc1ccc(CNC(=O)Nc2ccc3[nH]ncc3c2)c(OCC2CCCO2)c1
InChIInChI=1S/C21H24N4O3/c1-14-4-5-15(20(9-14)28-13-18-3-2-8-27-18)11-22-21(26)24-17-6-7-19-16(10-17)12-23-25-19/h4-7,9-10,12,18H,2-3,8,11,13H2,1H3,(H,23,25)(H2,22,24,26)
InChIKeyPDQKALWFVHMVMS-UHFFFAOYSA-N
MW380.45 g/mol
LogP3.75
Rot. Bonds6

About 1-(1H-indazol-5-yl)-3-[[4-methyl-2-(oxolan-2-ylmethoxy)phenyl]methyl]urea

1-(1H-indazol-5-yl)-3-[[4-methyl-2-(oxolan-2-ylmethoxy)phenyl]methyl]urea (PubChem CID 166217844) has the molecular formula C21H24N4O3 and a molecular weight of 380.45 g/mol. Its IUPAC name is 1-(1H-indazol-5-yl)-3-[[4-methyl-2-(oxolan-2-ylmethoxy)phenyl]methyl]urea.

Molecular Properties

Compound Name1-(1H-indazol-5-yl)-3-[[4-methyl-2-(oxolan-2-ylmethoxy)phenyl]methyl]urea
PubChem CID166217844
Molecular FormulaC21H24N4O3
Molecular Weight380.45 g/mol
Exact Mass380.18
IUPAC Name1-(1H-indazol-5-yl)-3-[[4-methyl-2-(oxolan-2-ylmethoxy)phenyl]methyl]urea
SMILESCc1ccc(CNC(=O)Nc2ccc3[nH]ncc3c2)c(OCC2CCCO2)c1
InChIInChI=1S/C21H24N4O3/c1-14-4-5-15(20(9-14)28-13-18-3-2-8-27-18)11-22-21(26)24-17-6-7-19-16(10-17)12-23-25-19/h4-7,9-10,12,18H,2-3,8,11,13H2,1H3,(H,23,25)(H2,22,24,26)
InChIKeyPDQKALWFVHMVMS-UHFFFAOYSA-N
XLogP3.75
TPSA88.27 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500380.45
LogP ≤ 53.75
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Analyze 1-(1H-indazol-5-yl)-3-[[4-methyl-2-(oxolan-2-ylmethoxy)phenyl]methyl]urea with MolForge

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Related Compounds

1-cyclopent-3-en-1-yl-3-[[4-methyl-2-(oxolan-2-ylmethoxy)phenyl]methyl]urea
CID 71970329
2-amino-N-[[4-methyl-2-(oxolan-2-ylmethoxy)phenyl]methyl]acetamide;hydrochloride
CID 119339664
N-[[4-methyl-2-[[(2R)-oxolan-2-yl]methoxy]phenyl]methyl]cyclopent-3-ene-1-carboxamide
CID 97320450
3-amino-N-[[4-methyl-2-(oxolan-2-ylmethoxy)phenyl]methyl]propanamide
CID 119339663
4-[[4-methyl-2-(oxolan-2-ylmethoxy)phenyl]methylcarbamoylamino]cyclohexane-1-carboxylic acid
CID 122006245
2-[[4-methyl-2-(oxolan-2-ylmethoxy)phenyl]methylcarbamoyl]cyclobutane-1-carboxylic acid
CID 120977012
(2R,3S)-2-methyl-N-[[4-methyl-2-(oxolan-2-ylmethoxy)phenyl]methyl]morpholine-3-carboxamide
CID 120936172
4-(aminomethyl)-N-[[4-methyl-2-(oxolan-2-ylmethoxy)phenyl]methyl]benzamide;hydrochloride
CID 119339674
1-(cyclopropylmethyl)-3-(1H-indazol-5-yl)urea
CID 166196110
2-amino-N-[[4-methyl-2-(oxolan-2-ylmethoxy)phenyl]methyl]-2-(oxan-4-yl)acetamide
CID 120795652
4-[[[4-methyl-2-(oxolan-2-ylmethoxy)phenyl]methylamino]methyl]benzoic acid
CID 122031979
1-[(2,4-dimethylphenyl)methyl]-3-[1-(oxolan-2-ylmethyl)pyrazol-4-yl]urea
CID 87038939

Frequently Asked Questions

What is the IUPAC name of 1-(1H-indazol-5-yl)-3-[[4-methyl-2-(oxolan-2-ylmethoxy)phenyl]methyl]urea?
The IUPAC name of 1-(1H-indazol-5-yl)-3-[[4-methyl-2-(oxolan-2-ylmethoxy)phenyl]methyl]urea (CID 166217844) is 1-(1H-indazol-5-yl)-3-[[4-methyl-2-(oxolan-2-ylmethoxy)phenyl]methyl]urea.
What is the SMILES notation for 1-(1H-indazol-5-yl)-3-[[4-methyl-2-(oxolan-2-ylmethoxy)phenyl]methyl]urea?
The canonical SMILES for 1-(1H-indazol-5-yl)-3-[[4-methyl-2-(oxolan-2-ylmethoxy)phenyl]methyl]urea is Cc1ccc(CNC(=O)Nc2ccc3[nH]ncc3c2)c(OCC2CCCO2)c1.
What is the InChIKey of 1-(1H-indazol-5-yl)-3-[[4-methyl-2-(oxolan-2-ylmethoxy)phenyl]methyl]urea?
The InChIKey is PDQKALWFVHMVMS-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24N4O3/c1-14-4-5-15(20(9-14)28-13-18-3-2-8-27-18)11-22-21(26)24-17-6-7-19-16(10-17)12-23-25-19/h4-7,9-10,12,18H,2-3,8,11,13H2,1H3,(H,23,25)(H2,22,24,26).
What are the key properties of 1-(1H-indazol-5-yl)-3-[[4-methyl-2-(oxolan-2-ylmethoxy)phenyl]methyl]urea?
1-(1H-indazol-5-yl)-3-[[4-methyl-2-(oxolan-2-ylmethoxy)phenyl]methyl]urea has a molecular weight of 380.45 g/mol, XLogP of 3.75, 6 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1H-indazol-5-yl)-3-[[4-methyl-2-(oxolan-2-ylmethoxy)phenyl]methyl]urea is sourced from PubChem (CID 166217844), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).