1-acetyl-3-[3-(4-methoxyphenyl)-4-oxo-1H-indeno[2,1-d]pyrazol-5-yl]-1-(2-phenylethylamino)urea

C28H25N5O4 — CID 69470511

IUPAC1-acetyl-3-[3-(4-methoxyphenyl)-4-oxo-1H-indeno[2,1-d]pyrazol-5-yl]-1-(2-phenylethylamino)urea
SMILESCOc1ccc(-c2n[nH]c3c2C(=O)c2c(NC(=O)N(NCCc4ccccc4)C(C)=O)cccc2-3)cc1
InChIInChI=1S/C28H25N5O4/c1-17(34)33(29-16-15-18-7-4-3-5-8-18)28(36)30-22-10-6-9-21-23(22)27(35)24-25(31-32-26(21)24)19-11-13-20(37-2)14-12-19/h3-14,29H,15-16H2,1-2H3,(H,30,36)(H,31,32)
InChIKeyHZCUARZSWDAGAC-UHFFFAOYSA-N
MW495.54 g/mol
LogP4.42
Rot. Bonds7

About 1-acetyl-3-[3-(4-methoxyphenyl)-4-oxo-1H-indeno[2,1-d]pyrazol-5-yl]-1-(2-phenylethylamino)urea

1-acetyl-3-[3-(4-methoxyphenyl)-4-oxo-1H-indeno[2,1-d]pyrazol-5-yl]-1-(2-phenylethylamino)urea (PubChem CID 69470511) has the molecular formula C28H25N5O4 and a molecular weight of 495.54 g/mol. Its IUPAC name is 1-acetyl-3-[3-(4-methoxyphenyl)-4-oxo-1H-indeno[2,1-d]pyrazol-5-yl]-1-(2-phenylethylamino)urea.

Molecular Properties

Compound Name1-acetyl-3-[3-(4-methoxyphenyl)-4-oxo-1H-indeno[2,1-d]pyrazol-5-yl]-1-(2-phenylethylamino)urea
PubChem CID69470511
Molecular FormulaC28H25N5O4
Molecular Weight495.54 g/mol
Exact Mass495.19
IUPAC Name1-acetyl-3-[3-(4-methoxyphenyl)-4-oxo-1H-indeno[2,1-d]pyrazol-5-yl]-1-(2-phenylethylamino)urea
SMILESCOc1ccc(-c2n[nH]c3c2C(=O)c2c(NC(=O)N(NCCc4ccccc4)C(C)=O)cccc2-3)cc1
InChIInChI=1S/C28H25N5O4/c1-17(34)33(29-16-15-18-7-4-3-5-8-18)28(36)30-22-10-6-9-21-23(22)27(35)24-25(31-32-26(21)24)19-11-13-20(37-2)14-12-19/h3-14,29H,15-16H2,1-2H3,(H,30,36)(H,31,32)
InChIKeyHZCUARZSWDAGAC-UHFFFAOYSA-N
XLogP4.42
TPSA116.42 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms37
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500495.54
LogP ≤ 54.42
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

2-(dimethylamino)-N-[3-(4-methoxyphenyl)-4-oxo-1H-indeno[2,1-d]pyrazol-5-yl]acetamide
CID 5329739
2-amino-N-[3-(4-methoxyphenyl)-4-oxo-1H-indeno[2,1-d]pyrazol-5-yl]acetamide
CID 5329738
2-[4-(dimethylamino)piperazin-1-yl]-N-[3-(4-methoxyphenyl)-4-oxo-1H-indeno[2,1-d]pyrazol-5-yl]acetamide
CID 139912377
N-(4-oxo-3-pyridin-4-yl-1H-indeno[2,1-d]pyrazol-5-yl)acetamide
CID 5329642
2-chloro-N-[3-(4-morpholin-4-ylphenyl)-4-oxo-1H-indeno[2,1-d]pyrazol-5-yl]acetamide
CID 11144324
N-(9,10-dioxoanthracen-1-yl)-3-(4-methoxyphenyl)propanamide
CID 3318461
2-[4-[5-(morpholin-4-ylcarbamoylamino)-4-oxo-1H-indeno[2,1-d]pyrazol-3-yl]phenoxy]-N-[2-[2-[2-[2-(2-propoxyethoxy)ethoxy]ethoxy]ethoxy]ethyl]acetamide
CID 58741117
1-[3-[4-[[4-(2-methoxyethyl)piperazin-1-yl]methyl]phenyl]-4-oxo-1H-indeno[2,1-d]pyrazol-5-yl]-3-morpholin-4-ylurea
CID 11285002
1-[4-oxo-3-[4-(2-pyrrolidin-1-ylethoxy)phenyl]-1H-indeno[2,1-d]pyrazol-5-yl]-3-(4-propan-2-ylpiperazin-1-yl)urea;dihydrochloride
CID 162307756
[5-(4-methoxyphenyl)-3-phenyl-1H-pyrazol-4-yl] acetate
CID 141386587
1-[4-oxo-3-[4-(2-pyrrolidin-1-ylethoxy)phenyl]-1H-indeno[2,1-d]pyrazol-5-yl]-3-[2-(1-propan-2-ylpiperidin-4-yl)ethyl]urea
CID 142952491
6-amino-3-(4-methoxyphenyl)-1H-indeno[2,1-d]pyrazol-4-one
CID 5329732

Frequently Asked Questions

What is the IUPAC name of 1-acetyl-3-[3-(4-methoxyphenyl)-4-oxo-1H-indeno[2,1-d]pyrazol-5-yl]-1-(2-phenylethylamino)urea?
The IUPAC name of 1-acetyl-3-[3-(4-methoxyphenyl)-4-oxo-1H-indeno[2,1-d]pyrazol-5-yl]-1-(2-phenylethylamino)urea (CID 69470511) is 1-acetyl-3-[3-(4-methoxyphenyl)-4-oxo-1H-indeno[2,1-d]pyrazol-5-yl]-1-(2-phenylethylamino)urea.
What is the SMILES notation for 1-acetyl-3-[3-(4-methoxyphenyl)-4-oxo-1H-indeno[2,1-d]pyrazol-5-yl]-1-(2-phenylethylamino)urea?
The canonical SMILES for 1-acetyl-3-[3-(4-methoxyphenyl)-4-oxo-1H-indeno[2,1-d]pyrazol-5-yl]-1-(2-phenylethylamino)urea is COc1ccc(-c2n[nH]c3c2C(=O)c2c(NC(=O)N(NCCc4ccccc4)C(C)=O)cccc2-3)cc1.
What is the InChIKey of 1-acetyl-3-[3-(4-methoxyphenyl)-4-oxo-1H-indeno[2,1-d]pyrazol-5-yl]-1-(2-phenylethylamino)urea?
The InChIKey is HZCUARZSWDAGAC-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H25N5O4/c1-17(34)33(29-16-15-18-7-4-3-5-8-18)28(36)30-22-10-6-9-21-23(22)27(35)24-25(31-32-26(21)24)19-11-13-20(37-2)14-12-19/h3-14,29H,15-16H2,1-2H3,(H,30,36)(H,31,32).
What are the key properties of 1-acetyl-3-[3-(4-methoxyphenyl)-4-oxo-1H-indeno[2,1-d]pyrazol-5-yl]-1-(2-phenylethylamino)urea?
1-acetyl-3-[3-(4-methoxyphenyl)-4-oxo-1H-indeno[2,1-d]pyrazol-5-yl]-1-(2-phenylethylamino)urea has a molecular weight of 495.54 g/mol, XLogP of 4.42, 7 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-acetyl-3-[3-(4-methoxyphenyl)-4-oxo-1H-indeno[2,1-d]pyrazol-5-yl]-1-(2-phenylethylamino)urea is sourced from PubChem (CID 69470511), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).