1-(3-methyl-2-oxo-1,3-benzoxazol-5-yl)-3-(1,4,5,6-tetrahydrocyclopenta[d]pyrazol-3-ylmethyl)urea

C16H17N5O3 — CID 72911448

IUPAC1-(3-methyl-2-oxo-1,3-benzoxazol-5-yl)-3-(1,4,5,6-tetrahydrocyclopenta[d]pyrazol-3-ylmethyl)urea
SMILESCn1c(=O)oc2ccc(NC(=O)NCc3n[nH]c4c3CCC4)cc21
InChIInChI=1S/C16H17N5O3/c1-21-13-7-9(5-6-14(13)24-16(21)23)18-15(22)17-8-12-10-3-2-4-11(10)19-20-12/h5-7H,2-4,8H2,1H3,(H,19,20)(H2,17,18,22)
InChIKeyFFTCURVZGQVWQW-UHFFFAOYSA-N
MW327.34 g/mol
LogP1.66
Rot. Bonds3

About 1-(3-methyl-2-oxo-1,3-benzoxazol-5-yl)-3-(1,4,5,6-tetrahydrocyclopenta[d]pyrazol-3-ylmethyl)urea

1-(3-methyl-2-oxo-1,3-benzoxazol-5-yl)-3-(1,4,5,6-tetrahydrocyclopenta[d]pyrazol-3-ylmethyl)urea (PubChem CID 72911448) has the molecular formula C16H17N5O3 and a molecular weight of 327.34 g/mol. Its IUPAC name is 1-(3-methyl-2-oxo-1,3-benzoxazol-5-yl)-3-(1,4,5,6-tetrahydrocyclopenta[d]pyrazol-3-ylmethyl)urea.

Molecular Properties

Compound Name1-(3-methyl-2-oxo-1,3-benzoxazol-5-yl)-3-(1,4,5,6-tetrahydrocyclopenta[d]pyrazol-3-ylmethyl)urea
PubChem CID72911448
Molecular FormulaC16H17N5O3
Molecular Weight327.34 g/mol
Exact Mass327.13
IUPAC Name1-(3-methyl-2-oxo-1,3-benzoxazol-5-yl)-3-(1,4,5,6-tetrahydrocyclopenta[d]pyrazol-3-ylmethyl)urea
SMILESCn1c(=O)oc2ccc(NC(=O)NCc3n[nH]c4c3CCC4)cc21
InChIInChI=1S/C16H17N5O3/c1-21-13-7-9(5-6-14(13)24-16(21)23)18-15(22)17-8-12-10-3-2-4-11(10)19-20-12/h5-7H,2-4,8H2,1H3,(H,19,20)(H2,17,18,22)
InChIKeyFFTCURVZGQVWQW-UHFFFAOYSA-N
XLogP1.66
TPSA104.95 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.34
LogP ≤ 51.66
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Related Compounds

1-(3-methyl-2-oxo-1,3-benzoxazol-5-yl)-3-propan-2-ylurea
CID 23505699
1-[(2R)-2-(furan-2-yl)-2-pyrrolidin-1-ylethyl]-3-(3-methyl-2-oxo-1,3-benzoxazol-5-yl)urea
CID 97454974
2,2,2-trifluoro-N-(3-methyl-2-oxo-1,3-benzoxazol-5-yl)acetamide
CID 115190137
3-(methylamino)-N-(3-methyl-2-oxo-1,3-benzoxazol-5-yl)propanamide
CID 83547008
(1S)-1-(4-fluorophenyl)-2,2-dimethyl-N-(1,4,5,6-tetrahydrocyclopenta[d]pyrazol-3-ylmethyl)cyclopropane-1-carboxamide
CID 97131114
5-[(1-hydroxy-2-methylpropan-2-yl)amino]-3-methyl-1,3-benzoxazol-2-one
CID 115133179
2-amino-3-[(3-methyl-2-oxo-1,3-benzoxazol-5-yl)amino]-3-oxopropanoic acid
CID 115179138
2-methyl-3-[(3-methyl-2-oxo-1,3-benzoxazol-5-yl)amino]-3-oxopropanoic acid
CID 115164147
5-[[1-(hydroxymethyl)cyclobutyl]methylamino]-3-methyl-1,3-benzoxazol-2-one
CID 115246757
1-(3-methyl-2-oxo-1,3-benzoxazol-5-yl)-3-[(1R)-1-(4-methylphenyl)ethyl]urea
CID 95597501
1-[2-(3-methyl-2-oxo-1,3-benzoxazol-5-yl)ethyl]-3-phenylurea
CID 110776299
2-amino-2-methyl-N-(3-methyl-2-oxo-1,3-benzoxazol-5-yl)pentanamide;hydrochloride
CID 119768168

Frequently Asked Questions

What is the IUPAC name of 1-(3-methyl-2-oxo-1,3-benzoxazol-5-yl)-3-(1,4,5,6-tetrahydrocyclopenta[d]pyrazol-3-ylmethyl)urea?
The IUPAC name of 1-(3-methyl-2-oxo-1,3-benzoxazol-5-yl)-3-(1,4,5,6-tetrahydrocyclopenta[d]pyrazol-3-ylmethyl)urea (CID 72911448) is 1-(3-methyl-2-oxo-1,3-benzoxazol-5-yl)-3-(1,4,5,6-tetrahydrocyclopenta[d]pyrazol-3-ylmethyl)urea.
What is the SMILES notation for 1-(3-methyl-2-oxo-1,3-benzoxazol-5-yl)-3-(1,4,5,6-tetrahydrocyclopenta[d]pyrazol-3-ylmethyl)urea?
The canonical SMILES for 1-(3-methyl-2-oxo-1,3-benzoxazol-5-yl)-3-(1,4,5,6-tetrahydrocyclopenta[d]pyrazol-3-ylmethyl)urea is Cn1c(=O)oc2ccc(NC(=O)NCc3n[nH]c4c3CCC4)cc21.
What is the InChIKey of 1-(3-methyl-2-oxo-1,3-benzoxazol-5-yl)-3-(1,4,5,6-tetrahydrocyclopenta[d]pyrazol-3-ylmethyl)urea?
The InChIKey is FFTCURVZGQVWQW-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17N5O3/c1-21-13-7-9(5-6-14(13)24-16(21)23)18-15(22)17-8-12-10-3-2-4-11(10)19-20-12/h5-7H,2-4,8H2,1H3,(H,19,20)(H2,17,18,22).
What are the key properties of 1-(3-methyl-2-oxo-1,3-benzoxazol-5-yl)-3-(1,4,5,6-tetrahydrocyclopenta[d]pyrazol-3-ylmethyl)urea?
1-(3-methyl-2-oxo-1,3-benzoxazol-5-yl)-3-(1,4,5,6-tetrahydrocyclopenta[d]pyrazol-3-ylmethyl)urea has a molecular weight of 327.34 g/mol, XLogP of 1.66, 3 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-methyl-2-oxo-1,3-benzoxazol-5-yl)-3-(1,4,5,6-tetrahydrocyclopenta[d]pyrazol-3-ylmethyl)urea is sourced from PubChem (CID 72911448), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).