1-[(1-hydroxycyclohexyl)methyl]-3-[(1R)-1-[1-(2-methoxyphenyl)pyrazol-4-yl]ethyl]urea

C20H28N4O3 — CID 125445589

IUPAC1-[(1-hydroxycyclohexyl)methyl]-3-[(1R)-1-[1-(2-methoxyphenyl)pyrazol-4-yl]ethyl]urea
SMILESCOc1ccccc1-n1cc([C@@H](C)NC(=O)NCC2(O)CCCCC2)cn1
InChIInChI=1S/C20H28N4O3/c1-15(23-19(25)21-14-20(26)10-6-3-7-11-20)16-12-22-24(13-16)17-8-4-5-9-18(17)27-2/h4-5,8-9,12-13,15,26H,3,6-7,10-11,14H2,1-2H3,(H2,21,23,25)/t15-/m1/s1
InChIKeyUYKMXLYBEQVBGD-OAHLLOKOSA-N
MW372.47 g/mol
LogP2.94
Rot. Bonds6

About 1-[(1-hydroxycyclohexyl)methyl]-3-[(1R)-1-[1-(2-methoxyphenyl)pyrazol-4-yl]ethyl]urea

1-[(1-hydroxycyclohexyl)methyl]-3-[(1R)-1-[1-(2-methoxyphenyl)pyrazol-4-yl]ethyl]urea (PubChem CID 125445589) has the molecular formula C20H28N4O3 and a molecular weight of 372.47 g/mol. Its IUPAC name is 1-[(1-hydroxycyclohexyl)methyl]-3-[(1R)-1-[1-(2-methoxyphenyl)pyrazol-4-yl]ethyl]urea.

Molecular Properties

Compound Name1-[(1-hydroxycyclohexyl)methyl]-3-[(1R)-1-[1-(2-methoxyphenyl)pyrazol-4-yl]ethyl]urea
PubChem CID125445589
Molecular FormulaC20H28N4O3
Molecular Weight372.47 g/mol
Exact Mass372.22
IUPAC Name1-[(1-hydroxycyclohexyl)methyl]-3-[(1R)-1-[1-(2-methoxyphenyl)pyrazol-4-yl]ethyl]urea
SMILESCOc1ccccc1-n1cc([C@@H](C)NC(=O)NCC2(O)CCCCC2)cn1
InChIInChI=1S/C20H28N4O3/c1-15(23-19(25)21-14-20(26)10-6-3-7-11-20)16-12-22-24(13-16)17-8-4-5-9-18(17)27-2/h4-5,8-9,12-13,15,26H,3,6-7,10-11,14H2,1-2H3,(H2,21,23,25)/t15-/m1/s1
InChIKeyUYKMXLYBEQVBGD-OAHLLOKOSA-N
XLogP2.94
TPSA88.41 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500372.47
LogP ≤ 52.94
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Related Compounds

1-[(1S)-1-[1-(2-fluorophenyl)pyrazol-4-yl]ethyl]-3-[(1-hydroxycyclohexyl)methyl]urea
CID 125441973
1-cyclobutyl-3-[(1S)-1-[1-(2-methoxyphenyl)pyrazol-4-yl]ethyl]urea
CID 125443355
1-[(1-hydroxycyclohexyl)methyl]-3-(1-phenylethyl)urea
CID 110936427
N-[(1S)-1-[1-(2-methoxyphenyl)pyrazol-4-yl]ethyl]-3-(5-methyltetrazol-1-yl)propanamide
CID 125165825
3-[(1S)-1-[1-(2-methoxyphenyl)pyrazol-4-yl]ethyl]-1-methyl-1-[(3-methyloxetan-3-yl)methyl]urea
CID 125436564
1-ethyl-3-[(1R)-1-[1-(2-methoxyphenyl)pyrazol-4-yl]ethyl]-1-[(1-methylpyrazol-4-yl)methyl]urea
CID 125444856
1-(1-ethylpiperidin-4-yl)-3-[(1S)-1-[1-(2-methoxyphenyl)pyrazol-4-yl]ethyl]-1-methylurea
CID 125444228
N-[1-[1-(2-methoxyphenyl)pyrazol-4-yl]ethyl]-4-oxopyrido[1,2-a]pyrimidine-3-carboxamide
CID 131939708
2-cyclopropyl-N-[(1S)-1-[1-(2-methoxyphenyl)pyrazol-4-yl]ethyl]-6-oxo-1H-pyrimidine-5-carboxamide
CID 97122212
1-[1-(2-bromophenyl)ethyl]-3-[(1-hydroxycyclopentyl)methyl]urea
CID 111103914
1-cyclohexyl-3-[[1-(2-methoxyphenyl)pyrazol-4-yl]methyl]urea
CID 131915991
1-[(1S)-1-(1-benzylpyrazol-4-yl)ethyl]-3-[2-(1-hydroxycyclobutyl)ethyl]urea
CID 124854951

Frequently Asked Questions

What is the IUPAC name of 1-[(1-hydroxycyclohexyl)methyl]-3-[(1R)-1-[1-(2-methoxyphenyl)pyrazol-4-yl]ethyl]urea?
The IUPAC name of 1-[(1-hydroxycyclohexyl)methyl]-3-[(1R)-1-[1-(2-methoxyphenyl)pyrazol-4-yl]ethyl]urea (CID 125445589) is 1-[(1-hydroxycyclohexyl)methyl]-3-[(1R)-1-[1-(2-methoxyphenyl)pyrazol-4-yl]ethyl]urea.
What is the SMILES notation for 1-[(1-hydroxycyclohexyl)methyl]-3-[(1R)-1-[1-(2-methoxyphenyl)pyrazol-4-yl]ethyl]urea?
The canonical SMILES for 1-[(1-hydroxycyclohexyl)methyl]-3-[(1R)-1-[1-(2-methoxyphenyl)pyrazol-4-yl]ethyl]urea is COc1ccccc1-n1cc([C@@H](C)NC(=O)NCC2(O)CCCCC2)cn1.
What is the InChIKey of 1-[(1-hydroxycyclohexyl)methyl]-3-[(1R)-1-[1-(2-methoxyphenyl)pyrazol-4-yl]ethyl]urea?
The InChIKey is UYKMXLYBEQVBGD-OAHLLOKOSA-N. The full InChI is InChI=1S/C20H28N4O3/c1-15(23-19(25)21-14-20(26)10-6-3-7-11-20)16-12-22-24(13-16)17-8-4-5-9-18(17)27-2/h4-5,8-9,12-13,15,26H,3,6-7,10-11,14H2,1-2H3,(H2,21,23,25)/t15-/m1/s1.
What are the key properties of 1-[(1-hydroxycyclohexyl)methyl]-3-[(1R)-1-[1-(2-methoxyphenyl)pyrazol-4-yl]ethyl]urea?
1-[(1-hydroxycyclohexyl)methyl]-3-[(1R)-1-[1-(2-methoxyphenyl)pyrazol-4-yl]ethyl]urea has a molecular weight of 372.47 g/mol, XLogP of 2.94, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(1-hydroxycyclohexyl)methyl]-3-[(1R)-1-[1-(2-methoxyphenyl)pyrazol-4-yl]ethyl]urea is sourced from PubChem (CID 125445589), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).