1-[(1R)-1-(3-oxo-4H-1,4-benzoxazin-6-yl)ethyl]-3-(1H-pyrazol-5-ylmethyl)urea

C15H17N5O3 — CID 94120512

IUPAC1-[(1R)-1-(3-oxo-4H-1,4-benzoxazin-6-yl)ethyl]-3-(1H-pyrazol-5-ylmethyl)urea
SMILESC[C@@H](NC(=O)NCc1ccn[nH]1)c1ccc2c(c1)NC(=O)CO2
InChIInChI=1S/C15H17N5O3/c1-9(18-15(22)16-7-11-4-5-17-20-11)10-2-3-13-12(6-10)19-14(21)8-23-13/h2-6,9H,7-8H2,1H3,(H,17,20)(H,19,21)(H2,16,18,22)/t9-/m1/s1
InChIKeyAYRYPBFRHGZIIN-SECBINFHSA-N
MW315.33 g/mol
LogP1.30
Rot. Bonds4

About 1-[(1R)-1-(3-oxo-4H-1,4-benzoxazin-6-yl)ethyl]-3-(1H-pyrazol-5-ylmethyl)urea

1-[(1R)-1-(3-oxo-4H-1,4-benzoxazin-6-yl)ethyl]-3-(1H-pyrazol-5-ylmethyl)urea (PubChem CID 94120512) has the molecular formula C15H17N5O3 and a molecular weight of 315.33 g/mol. Its IUPAC name is 1-[(1R)-1-(3-oxo-4H-1,4-benzoxazin-6-yl)ethyl]-3-(1H-pyrazol-5-ylmethyl)urea.

Molecular Properties

Compound Name1-[(1R)-1-(3-oxo-4H-1,4-benzoxazin-6-yl)ethyl]-3-(1H-pyrazol-5-ylmethyl)urea
PubChem CID94120512
Molecular FormulaC15H17N5O3
Molecular Weight315.33 g/mol
Exact Mass315.13
IUPAC Name1-[(1R)-1-(3-oxo-4H-1,4-benzoxazin-6-yl)ethyl]-3-(1H-pyrazol-5-ylmethyl)urea
SMILESC[C@@H](NC(=O)NCc1ccn[nH]1)c1ccc2c(c1)NC(=O)CO2
InChIInChI=1S/C15H17N5O3/c1-9(18-15(22)16-7-11-4-5-17-20-11)10-2-3-13-12(6-10)19-14(21)8-23-13/h2-6,9H,7-8H2,1H3,(H,17,20)(H,19,21)(H2,16,18,22)/t9-/m1/s1
InChIKeyAYRYPBFRHGZIIN-SECBINFHSA-N
XLogP1.30
TPSA108.14 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.33
LogP ≤ 51.30
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

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Related Compounds

1-(3-hydroxypropyl)-3-[(1S)-1-(3-oxo-4H-1,4-benzoxazin-6-yl)ethyl]urea
CID 94149101
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CID 94194557
1-[(3-methylthiophen-2-yl)methyl]-3-[1-(3-oxo-4H-1,4-benzoxazin-6-yl)ethyl]urea
CID 71894686
1-[(1S)-1-(5-methylfuran-2-yl)ethyl]-3-[(1S)-1-(3-oxo-4H-1,4-benzoxazin-6-yl)ethyl]urea
CID 94163839
2-[1-(3-oxo-4H-1,4-benzoxazin-6-yl)ethylamino]acetic acid
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2-[1-(3-oxo-4H-1,4-benzoxazin-6-yl)ethylamino]ethylurea
CID 83110297
1-[1-(3,4-dimethoxyphenyl)ethyl]-3-(1H-pyrazol-5-ylmethyl)urea
CID 51084955
1-(1H-pyrazol-5-ylmethyl)-3-[(1R)-1-pyridin-4-ylethyl]urea
CID 95152555
N-[1-(3-oxo-4H-1,4-benzoxazin-6-yl)ethyl]prop-2-enamide
CID 166407009
3-amino-N-[1-(3-oxo-4H-1,4-benzoxazin-6-yl)ethyl]butanamide;hydrochloride
CID 119728794
2-(2-methylphenyl)-N-[(1S)-1-(3-oxo-4H-1,4-benzoxazin-6-yl)ethyl]acetamide
CID 38958990
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Frequently Asked Questions

What is the IUPAC name of 1-[(1R)-1-(3-oxo-4H-1,4-benzoxazin-6-yl)ethyl]-3-(1H-pyrazol-5-ylmethyl)urea?
The IUPAC name of 1-[(1R)-1-(3-oxo-4H-1,4-benzoxazin-6-yl)ethyl]-3-(1H-pyrazol-5-ylmethyl)urea (CID 94120512) is 1-[(1R)-1-(3-oxo-4H-1,4-benzoxazin-6-yl)ethyl]-3-(1H-pyrazol-5-ylmethyl)urea.
What is the SMILES notation for 1-[(1R)-1-(3-oxo-4H-1,4-benzoxazin-6-yl)ethyl]-3-(1H-pyrazol-5-ylmethyl)urea?
The canonical SMILES for 1-[(1R)-1-(3-oxo-4H-1,4-benzoxazin-6-yl)ethyl]-3-(1H-pyrazol-5-ylmethyl)urea is C[C@@H](NC(=O)NCc1ccn[nH]1)c1ccc2c(c1)NC(=O)CO2.
What is the InChIKey of 1-[(1R)-1-(3-oxo-4H-1,4-benzoxazin-6-yl)ethyl]-3-(1H-pyrazol-5-ylmethyl)urea?
The InChIKey is AYRYPBFRHGZIIN-SECBINFHSA-N. The full InChI is InChI=1S/C15H17N5O3/c1-9(18-15(22)16-7-11-4-5-17-20-11)10-2-3-13-12(6-10)19-14(21)8-23-13/h2-6,9H,7-8H2,1H3,(H,17,20)(H,19,21)(H2,16,18,22)/t9-/m1/s1.
What are the key properties of 1-[(1R)-1-(3-oxo-4H-1,4-benzoxazin-6-yl)ethyl]-3-(1H-pyrazol-5-ylmethyl)urea?
1-[(1R)-1-(3-oxo-4H-1,4-benzoxazin-6-yl)ethyl]-3-(1H-pyrazol-5-ylmethyl)urea has a molecular weight of 315.33 g/mol, XLogP of 1.30, 4 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(1R)-1-(3-oxo-4H-1,4-benzoxazin-6-yl)ethyl]-3-(1H-pyrazol-5-ylmethyl)urea is sourced from PubChem (CID 94120512), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).