1-[2-(methoxymethyl)pyrrolidin-1-yl]-1-[4-oxo-3-(4-piperazin-1-ylphenyl)-1H-indeno[2,1-d]pyrazol-5-yl]urea

C27H31N7O3 — CID 70155421

IUPAC1-[2-(methoxymethyl)pyrrolidin-1-yl]-1-[4-oxo-3-(4-piperazin-1-ylphenyl)-1H-indeno[2,1-d]pyrazol-5-yl]urea
SMILESCOCC1CCCN1N(C(N)=O)c1cccc2c1C(=O)c1c(-c3ccc(N4CCNCC4)cc3)n[nH]c1-2
InChIInChI=1S/C27H31N7O3/c1-37-16-19-4-3-13-33(19)34(27(28)36)21-6-2-5-20-22(21)26(35)23-24(30-31-25(20)23)17-7-9-18(10-8-17)32-14-11-29-12-15-32/h2,5-10,19,29H,3-4,11-16H2,1H3,(H2,28,36)(H,30,31)
InChIKeyIWWVYOORCXVIRI-UHFFFAOYSA-N
MW501.59 g/mol
LogP2.61
Rot. Bonds6

About 1-[2-(methoxymethyl)pyrrolidin-1-yl]-1-[4-oxo-3-(4-piperazin-1-ylphenyl)-1H-indeno[2,1-d]pyrazol-5-yl]urea

1-[2-(methoxymethyl)pyrrolidin-1-yl]-1-[4-oxo-3-(4-piperazin-1-ylphenyl)-1H-indeno[2,1-d]pyrazol-5-yl]urea (PubChem CID 70155421) has the molecular formula C27H31N7O3 and a molecular weight of 501.59 g/mol. Its IUPAC name is 1-[2-(methoxymethyl)pyrrolidin-1-yl]-1-[4-oxo-3-(4-piperazin-1-ylphenyl)-1H-indeno[2,1-d]pyrazol-5-yl]urea.

Molecular Properties

Compound Name1-[2-(methoxymethyl)pyrrolidin-1-yl]-1-[4-oxo-3-(4-piperazin-1-ylphenyl)-1H-indeno[2,1-d]pyrazol-5-yl]urea
PubChem CID70155421
Molecular FormulaC27H31N7O3
Molecular Weight501.59 g/mol
Exact Mass501.25
IUPAC Name1-[2-(methoxymethyl)pyrrolidin-1-yl]-1-[4-oxo-3-(4-piperazin-1-ylphenyl)-1H-indeno[2,1-d]pyrazol-5-yl]urea
SMILESCOCC1CCCN1N(C(N)=O)c1cccc2c1C(=O)c1c(-c3ccc(N4CCNCC4)cc3)n[nH]c1-2
InChIInChI=1S/C27H31N7O3/c1-37-16-19-4-3-13-33(19)34(27(28)36)21-6-2-5-20-22(21)26(35)23-24(30-31-25(20)23)17-7-9-18(10-8-17)32-14-11-29-12-15-32/h2,5-10,19,29H,3-4,11-16H2,1H3,(H2,28,36)(H,30,31)
InChIKeyIWWVYOORCXVIRI-UHFFFAOYSA-N
XLogP2.61
TPSA119.82 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500501.59
LogP ≤ 52.61
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 1-[2-(methoxymethyl)pyrrolidin-1-yl]-1-[4-oxo-3-(4-piperazin-1-ylphenyl)-1H-indeno[2,1-d]pyrazol-5-yl]urea?
The IUPAC name of 1-[2-(methoxymethyl)pyrrolidin-1-yl]-1-[4-oxo-3-(4-piperazin-1-ylphenyl)-1H-indeno[2,1-d]pyrazol-5-yl]urea (CID 70155421) is 1-[2-(methoxymethyl)pyrrolidin-1-yl]-1-[4-oxo-3-(4-piperazin-1-ylphenyl)-1H-indeno[2,1-d]pyrazol-5-yl]urea.
What is the SMILES notation for 1-[2-(methoxymethyl)pyrrolidin-1-yl]-1-[4-oxo-3-(4-piperazin-1-ylphenyl)-1H-indeno[2,1-d]pyrazol-5-yl]urea?
The canonical SMILES for 1-[2-(methoxymethyl)pyrrolidin-1-yl]-1-[4-oxo-3-(4-piperazin-1-ylphenyl)-1H-indeno[2,1-d]pyrazol-5-yl]urea is COCC1CCCN1N(C(N)=O)c1cccc2c1C(=O)c1c(-c3ccc(N4CCNCC4)cc3)n[nH]c1-2.
What is the InChIKey of 1-[2-(methoxymethyl)pyrrolidin-1-yl]-1-[4-oxo-3-(4-piperazin-1-ylphenyl)-1H-indeno[2,1-d]pyrazol-5-yl]urea?
The InChIKey is IWWVYOORCXVIRI-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H31N7O3/c1-37-16-19-4-3-13-33(19)34(27(28)36)21-6-2-5-20-22(21)26(35)23-24(30-31-25(20)23)17-7-9-18(10-8-17)32-14-11-29-12-15-32/h2,5-10,19,29H,3-4,11-16H2,1H3,(H2,28,36)(H,30,31).
What are the key properties of 1-[2-(methoxymethyl)pyrrolidin-1-yl]-1-[4-oxo-3-(4-piperazin-1-ylphenyl)-1H-indeno[2,1-d]pyrazol-5-yl]urea?
1-[2-(methoxymethyl)pyrrolidin-1-yl]-1-[4-oxo-3-(4-piperazin-1-ylphenyl)-1H-indeno[2,1-d]pyrazol-5-yl]urea has a molecular weight of 501.59 g/mol, XLogP of 2.61, 6 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(methoxymethyl)pyrrolidin-1-yl]-1-[4-oxo-3-(4-piperazin-1-ylphenyl)-1H-indeno[2,1-d]pyrazol-5-yl]urea is sourced from PubChem (CID 70155421), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).