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

C26H29N7O3 — CID 21350031

IUPAC1-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]-3-[4-oxo-3-(4-piperazin-1-ylphenyl)-1H-indeno[2,1-d]pyrazol-5-yl]urea
SMILESO=C(Nc1cccc2c1C(=O)c1c(-c3ccc(N4CCNCC4)cc3)n[nH]c1-2)NN1CCC[C@H]1CO
InChIInChI=1S/C26H29N7O3/c34-15-18-3-2-12-33(18)31-26(36)28-20-5-1-4-19-21(20)25(35)22-23(29-30-24(19)22)16-6-8-17(9-7-16)32-13-10-27-11-14-32/h1,4-9,18,27,34H,2-3,10-15H2,(H,29,30)(H2,28,31,36)/t18-/m0/s1
InChIKeyQNPMQZJHXFPNHG-SFHVURJKSA-N
MW487.56 g/mol
LogP2.19
Rot. Bonds5

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

1-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]-3-[4-oxo-3-(4-piperazin-1-ylphenyl)-1H-indeno[2,1-d]pyrazol-5-yl]urea (PubChem CID 21350031) has the molecular formula C26H29N7O3 and a molecular weight of 487.56 g/mol. Its IUPAC name is 1-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]-3-[4-oxo-3-(4-piperazin-1-ylphenyl)-1H-indeno[2,1-d]pyrazol-5-yl]urea.

Molecular Properties

Compound Name1-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]-3-[4-oxo-3-(4-piperazin-1-ylphenyl)-1H-indeno[2,1-d]pyrazol-5-yl]urea
PubChem CID21350031
Molecular FormulaC26H29N7O3
Molecular Weight487.56 g/mol
Exact Mass487.23
IUPAC Name1-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]-3-[4-oxo-3-(4-piperazin-1-ylphenyl)-1H-indeno[2,1-d]pyrazol-5-yl]urea
SMILESO=C(Nc1cccc2c1C(=O)c1c(-c3ccc(N4CCNCC4)cc3)n[nH]c1-2)NN1CCC[C@H]1CO
InChIInChI=1S/C26H29N7O3/c34-15-18-3-2-12-33(18)31-26(36)28-20-5-1-4-19-21(20)25(35)22-23(29-30-24(19)22)16-6-8-17(9-7-16)32-13-10-27-11-14-32/h1,4-9,18,27,34H,2-3,10-15H2,(H,29,30)(H2,28,31,36)/t18-/m0/s1
InChIKeyQNPMQZJHXFPNHG-SFHVURJKSA-N
XLogP2.19
TPSA125.62 Ų
H-Bond Donors5
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500487.56
LogP ≤ 52.19
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 107

Analyze 1-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]-3-[4-oxo-3-(4-piperazin-1-ylphenyl)-1H-indeno[2,1-d]pyrazol-5-yl]urea with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]-3-[4-oxo-3-(4-piperazin-1-ylphenyl)-1H-indeno[2,1-d]pyrazol-5-yl]urea?
The IUPAC name of 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) is 1-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]-3-[4-oxo-3-(4-piperazin-1-ylphenyl)-1H-indeno[2,1-d]pyrazol-5-yl]urea.
What is the SMILES notation for 1-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]-3-[4-oxo-3-(4-piperazin-1-ylphenyl)-1H-indeno[2,1-d]pyrazol-5-yl]urea?
The canonical SMILES for 1-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]-3-[4-oxo-3-(4-piperazin-1-ylphenyl)-1H-indeno[2,1-d]pyrazol-5-yl]urea is O=C(Nc1cccc2c1C(=O)c1c(-c3ccc(N4CCNCC4)cc3)n[nH]c1-2)NN1CCC[C@H]1CO.
What is the InChIKey of 1-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]-3-[4-oxo-3-(4-piperazin-1-ylphenyl)-1H-indeno[2,1-d]pyrazol-5-yl]urea?
The InChIKey is QNPMQZJHXFPNHG-SFHVURJKSA-N. The full InChI is InChI=1S/C26H29N7O3/c34-15-18-3-2-12-33(18)31-26(36)28-20-5-1-4-19-21(20)25(35)22-23(29-30-24(19)22)16-6-8-17(9-7-16)32-13-10-27-11-14-32/h1,4-9,18,27,34H,2-3,10-15H2,(H,29,30)(H2,28,31,36)/t18-/m0/s1.
What are the key properties of 1-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]-3-[4-oxo-3-(4-piperazin-1-ylphenyl)-1H-indeno[2,1-d]pyrazol-5-yl]urea?
1-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]-3-[4-oxo-3-(4-piperazin-1-ylphenyl)-1H-indeno[2,1-d]pyrazol-5-yl]urea has a molecular weight of 487.56 g/mol, XLogP of 2.19, 5 rotatable bonds, 5 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]-3-[4-oxo-3-(4-piperazin-1-ylphenyl)-1H-indeno[2,1-d]pyrazol-5-yl]urea is sourced from PubChem (CID 21350031), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).