1-[3-[4-(4-ethylpiperazin-1-yl)phenyl]-4-oxo-1H-indeno[2,1-d]pyrazol-5-yl]-3-morpholin-4-ylurea

C27H31N7O3 — CID 18188243

IUPAC1-[3-[4-(4-ethylpiperazin-1-yl)phenyl]-4-oxo-1H-indeno[2,1-d]pyrazol-5-yl]-3-morpholin-4-ylurea
SMILESCCN1CCN(c2ccc(-c3n[nH]c4c3C(=O)c3c(NC(=O)NN5CCOCC5)cccc3-4)cc2)CC1
InChIInChI=1S/C27H31N7O3/c1-2-32-10-12-33(13-11-32)19-8-6-18(7-9-19)24-23-25(30-29-24)20-4-3-5-21(22(20)26(23)35)28-27(36)31-34-14-16-37-17-15-34/h3-9H,2,10-17H2,1H3,(H,29,30)(H2,28,31,36)
InChIKeyLLVZZHCCAWTPSC-UHFFFAOYSA-N
MW501.59 g/mol
LogP2.80
Rot. Bonds5

About 1-[3-[4-(4-ethylpiperazin-1-yl)phenyl]-4-oxo-1H-indeno[2,1-d]pyrazol-5-yl]-3-morpholin-4-ylurea

1-[3-[4-(4-ethylpiperazin-1-yl)phenyl]-4-oxo-1H-indeno[2,1-d]pyrazol-5-yl]-3-morpholin-4-ylurea (PubChem CID 18188243) has the molecular formula C27H31N7O3 and a molecular weight of 501.59 g/mol. Its IUPAC name is 1-[3-[4-(4-ethylpiperazin-1-yl)phenyl]-4-oxo-1H-indeno[2,1-d]pyrazol-5-yl]-3-morpholin-4-ylurea.

Molecular Properties

Compound Name1-[3-[4-(4-ethylpiperazin-1-yl)phenyl]-4-oxo-1H-indeno[2,1-d]pyrazol-5-yl]-3-morpholin-4-ylurea
PubChem CID18188243
Molecular FormulaC27H31N7O3
Molecular Weight501.59 g/mol
Exact Mass501.25
IUPAC Name1-[3-[4-(4-ethylpiperazin-1-yl)phenyl]-4-oxo-1H-indeno[2,1-d]pyrazol-5-yl]-3-morpholin-4-ylurea
SMILESCCN1CCN(c2ccc(-c3n[nH]c4c3C(=O)c3c(NC(=O)NN5CCOCC5)cccc3-4)cc2)CC1
InChIInChI=1S/C27H31N7O3/c1-2-32-10-12-33(13-11-32)19-8-6-18(7-9-19)24-23-25(30-29-24)20-4-3-5-21(22(20)26(23)35)28-27(36)31-34-14-16-37-17-15-34/h3-9H,2,10-17H2,1H3,(H,29,30)(H2,28,31,36)
InChIKeyLLVZZHCCAWTPSC-UHFFFAOYSA-N
XLogP2.80
TPSA105.83 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500501.59
LogP ≤ 52.80
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Related Compounds

1-morpholin-4-yl-3-[4-oxo-3-[4-(4-pyrrolidin-1-ylpiperidin-1-yl)phenyl]-1H-indeno[2,1-d]pyrazol-5-yl]urea
CID 70154952
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
2-chloro-N-[3-(4-morpholin-4-ylphenyl)-4-oxo-1H-indeno[2,1-d]pyrazol-5-yl]acetamide
CID 11144324
1-morpholin-4-yl-3-[4-oxo-3-[4-(2-oxo-2-pyrrolidin-1-ylethoxy)phenyl]-1H-indeno[2,1-d]pyrazol-5-yl]urea
CID 11329770
1-morpholin-4-yl-3-[4-oxo-3-(4-piperazin-1-ylsulfonylphenyl)-1H-indeno[2,1-d]pyrazol-5-yl]urea;dihydrochloride
CID 162322680
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-[6-hydroxy-4-(2-hydroxyethyl)-3-methylidenehexoxy]phenyl]-4-oxo-1H-indeno[2,1-d]pyrazol-5-yl]-3-morpholin-4-ylurea
CID 143160799
1-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]-3-[4-oxo-3-(4-piperazin-1-ylphenyl)-1H-indeno[2,1-d]pyrazol-5-yl]urea
CID 21350031
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
1-[3-[4-(4-ethylpiperazin-1-yl)phenyl]-4-oxo-1H-indeno[2,1-d]pyrazol-5-yl]-1-(4-methylpiperazin-1-yl)urea
CID 70153860
1-[3-[4-[2-[bis(2-hydroxyethyl)amino]ethoxy]phenyl]-4-oxo-1H-indeno[2,1-d]pyrazol-5-yl]-3-(4-methylpiperazin-1-yl)urea;dihydrochloride
CID 162337804
N-[3-(4-ethylphenyl)-4-oxo-1H-indeno[2,1-d]pyrazol-5-yl]acetamide
CID 5329606

Frequently Asked Questions

What is the IUPAC name of 1-[3-[4-(4-ethylpiperazin-1-yl)phenyl]-4-oxo-1H-indeno[2,1-d]pyrazol-5-yl]-3-morpholin-4-ylurea?
The IUPAC name of 1-[3-[4-(4-ethylpiperazin-1-yl)phenyl]-4-oxo-1H-indeno[2,1-d]pyrazol-5-yl]-3-morpholin-4-ylurea (CID 18188243) is 1-[3-[4-(4-ethylpiperazin-1-yl)phenyl]-4-oxo-1H-indeno[2,1-d]pyrazol-5-yl]-3-morpholin-4-ylurea.
What is the SMILES notation for 1-[3-[4-(4-ethylpiperazin-1-yl)phenyl]-4-oxo-1H-indeno[2,1-d]pyrazol-5-yl]-3-morpholin-4-ylurea?
The canonical SMILES for 1-[3-[4-(4-ethylpiperazin-1-yl)phenyl]-4-oxo-1H-indeno[2,1-d]pyrazol-5-yl]-3-morpholin-4-ylurea is CCN1CCN(c2ccc(-c3n[nH]c4c3C(=O)c3c(NC(=O)NN5CCOCC5)cccc3-4)cc2)CC1.
What is the InChIKey of 1-[3-[4-(4-ethylpiperazin-1-yl)phenyl]-4-oxo-1H-indeno[2,1-d]pyrazol-5-yl]-3-morpholin-4-ylurea?
The InChIKey is LLVZZHCCAWTPSC-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H31N7O3/c1-2-32-10-12-33(13-11-32)19-8-6-18(7-9-19)24-23-25(30-29-24)20-4-3-5-21(22(20)26(23)35)28-27(36)31-34-14-16-37-17-15-34/h3-9H,2,10-17H2,1H3,(H,29,30)(H2,28,31,36).
What are the key properties of 1-[3-[4-(4-ethylpiperazin-1-yl)phenyl]-4-oxo-1H-indeno[2,1-d]pyrazol-5-yl]-3-morpholin-4-ylurea?
1-[3-[4-(4-ethylpiperazin-1-yl)phenyl]-4-oxo-1H-indeno[2,1-d]pyrazol-5-yl]-3-morpholin-4-ylurea has a molecular weight of 501.59 g/mol, XLogP of 2.80, 5 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-[4-(4-ethylpiperazin-1-yl)phenyl]-4-oxo-1H-indeno[2,1-d]pyrazol-5-yl]-3-morpholin-4-ylurea is sourced from PubChem (CID 18188243), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).