N-[6,6-dimethyl-5-(2-phenylpiperazine-1-carbonyl)-1,4-dihydropyrrolo[3,4-d]pyrazol-3-yl]-3-phenoxybenzamide

C31H32N6O3 — CID 59508278

IUPACN-[6,6-dimethyl-5-(2-phenylpiperazine-1-carbonyl)-1,4-dihydropyrrolo[3,4-d]pyrazol-3-yl]-3-phenoxybenzamide
SMILESCC1(C)c2[nH]nc(NC(=O)c3cccc(Oc4ccccc4)c3)c2CN1C(=O)N1CCNCC1c1ccccc1
InChIInChI=1S/C31H32N6O3/c1-31(2)27-25(20-37(31)30(39)36-17-16-32-19-26(36)21-10-5-3-6-11-21)28(35-34-27)33-29(38)22-12-9-15-24(18-22)40-23-13-7-4-8-14-23/h3-15,18,26,32H,16-17,19-20H2,1-2H3,(H2,33,34,35,38)
InChIKeyLDMPPKUZRMIUHB-UHFFFAOYSA-N
MW536.64 g/mol
LogP5.27
Rot. Bonds5

About N-[6,6-dimethyl-5-(2-phenylpiperazine-1-carbonyl)-1,4-dihydropyrrolo[3,4-d]pyrazol-3-yl]-3-phenoxybenzamide

N-[6,6-dimethyl-5-(2-phenylpiperazine-1-carbonyl)-1,4-dihydropyrrolo[3,4-d]pyrazol-3-yl]-3-phenoxybenzamide (PubChem CID 59508278) has the molecular formula C31H32N6O3 and a molecular weight of 536.64 g/mol. Its IUPAC name is N-[6,6-dimethyl-5-(2-phenylpiperazine-1-carbonyl)-1,4-dihydropyrrolo[3,4-d]pyrazol-3-yl]-3-phenoxybenzamide.

Molecular Properties

Compound NameN-[6,6-dimethyl-5-(2-phenylpiperazine-1-carbonyl)-1,4-dihydropyrrolo[3,4-d]pyrazol-3-yl]-3-phenoxybenzamide
PubChem CID59508278
Molecular FormulaC31H32N6O3
Molecular Weight536.64 g/mol
Exact Mass536.25
IUPAC NameN-[6,6-dimethyl-5-(2-phenylpiperazine-1-carbonyl)-1,4-dihydropyrrolo[3,4-d]pyrazol-3-yl]-3-phenoxybenzamide
SMILESCC1(C)c2[nH]nc(NC(=O)c3cccc(Oc4ccccc4)c3)c2CN1C(=O)N1CCNCC1c1ccccc1
InChIInChI=1S/C31H32N6O3/c1-31(2)27-25(20-37(31)30(39)36-17-16-32-19-26(36)21-10-5-3-6-11-21)28(35-34-27)33-29(38)22-12-9-15-24(18-22)40-23-13-7-4-8-14-23/h3-15,18,26,32H,16-17,19-20H2,1-2H3,(H2,33,34,35,38)
InChIKeyLDMPPKUZRMIUHB-UHFFFAOYSA-N
XLogP5.27
TPSA102.59 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500536.64
LogP ≤ 55.27
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-[6,6-dimethyl-5-(2-phenylpiperazine-1-carbonyl)-1,4-dihydropyrrolo[3,4-d]pyrazol-3-yl]-3-phenoxybenzamide?
The IUPAC name of N-[6,6-dimethyl-5-(2-phenylpiperazine-1-carbonyl)-1,4-dihydropyrrolo[3,4-d]pyrazol-3-yl]-3-phenoxybenzamide (CID 59508278) is N-[6,6-dimethyl-5-(2-phenylpiperazine-1-carbonyl)-1,4-dihydropyrrolo[3,4-d]pyrazol-3-yl]-3-phenoxybenzamide.
What is the SMILES notation for N-[6,6-dimethyl-5-(2-phenylpiperazine-1-carbonyl)-1,4-dihydropyrrolo[3,4-d]pyrazol-3-yl]-3-phenoxybenzamide?
The canonical SMILES for N-[6,6-dimethyl-5-(2-phenylpiperazine-1-carbonyl)-1,4-dihydropyrrolo[3,4-d]pyrazol-3-yl]-3-phenoxybenzamide is CC1(C)c2[nH]nc(NC(=O)c3cccc(Oc4ccccc4)c3)c2CN1C(=O)N1CCNCC1c1ccccc1.
What is the InChIKey of N-[6,6-dimethyl-5-(2-phenylpiperazine-1-carbonyl)-1,4-dihydropyrrolo[3,4-d]pyrazol-3-yl]-3-phenoxybenzamide?
The InChIKey is LDMPPKUZRMIUHB-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H32N6O3/c1-31(2)27-25(20-37(31)30(39)36-17-16-32-19-26(36)21-10-5-3-6-11-21)28(35-34-27)33-29(38)22-12-9-15-24(18-22)40-23-13-7-4-8-14-23/h3-15,18,26,32H,16-17,19-20H2,1-2H3,(H2,33,34,35,38).
What are the key properties of N-[6,6-dimethyl-5-(2-phenylpiperazine-1-carbonyl)-1,4-dihydropyrrolo[3,4-d]pyrazol-3-yl]-3-phenoxybenzamide?
N-[6,6-dimethyl-5-(2-phenylpiperazine-1-carbonyl)-1,4-dihydropyrrolo[3,4-d]pyrazol-3-yl]-3-phenoxybenzamide has a molecular weight of 536.64 g/mol, XLogP of 5.27, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[6,6-dimethyl-5-(2-phenylpiperazine-1-carbonyl)-1,4-dihydropyrrolo[3,4-d]pyrazol-3-yl]-3-phenoxybenzamide is sourced from PubChem (CID 59508278), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).