N-[(7-methoxy-4,4-dimethylchromeno[3,4-d]pyrazol-1-yl)methyl]-2-(4-phenylpiperazin-1-yl)acetamide

C26H31N5O3 — CID 127033483

IUPACN-[(7-methoxy-4,4-dimethylchromeno[3,4-d]pyrazol-1-yl)methyl]-2-(4-phenylpiperazin-1-yl)acetamide
SMILESCOc1ccc2c(c1)OC(C)(C)c1cnn(CNC(=O)CN3CCN(c4ccccc4)CC3)c1-2
InChIInChI=1S/C26H31N5O3/c1-26(2)22-16-28-31(25(22)21-10-9-20(33-3)15-23(21)34-26)18-27-24(32)17-29-11-13-30(14-12-29)19-7-5-4-6-8-19/h4-10,15-16H,11-14,17-18H2,1-3H3,(H,27,32)
InChIKeyDPOYJPWOCHCMJG-UHFFFAOYSA-N
MW461.57 g/mol
LogP3.08
Rot. Bonds6

About N-[(7-methoxy-4,4-dimethylchromeno[3,4-d]pyrazol-1-yl)methyl]-2-(4-phenylpiperazin-1-yl)acetamide

N-[(7-methoxy-4,4-dimethylchromeno[3,4-d]pyrazol-1-yl)methyl]-2-(4-phenylpiperazin-1-yl)acetamide (PubChem CID 127033483) has the molecular formula C26H31N5O3 and a molecular weight of 461.57 g/mol. Its IUPAC name is N-[(7-methoxy-4,4-dimethylchromeno[3,4-d]pyrazol-1-yl)methyl]-2-(4-phenylpiperazin-1-yl)acetamide.

Molecular Properties

Compound NameN-[(7-methoxy-4,4-dimethylchromeno[3,4-d]pyrazol-1-yl)methyl]-2-(4-phenylpiperazin-1-yl)acetamide
PubChem CID127033483
Molecular FormulaC26H31N5O3
Molecular Weight461.57 g/mol
Exact Mass461.24
IUPAC NameN-[(7-methoxy-4,4-dimethylchromeno[3,4-d]pyrazol-1-yl)methyl]-2-(4-phenylpiperazin-1-yl)acetamide
SMILESCOc1ccc2c(c1)OC(C)(C)c1cnn(CNC(=O)CN3CCN(c4ccccc4)CC3)c1-2
InChIInChI=1S/C26H31N5O3/c1-26(2)22-16-28-31(25(22)21-10-9-20(33-3)15-23(21)34-26)18-27-24(32)17-29-11-13-30(14-12-29)19-7-5-4-6-8-19/h4-10,15-16H,11-14,17-18H2,1-3H3,(H,27,32)
InChIKeyDPOYJPWOCHCMJG-UHFFFAOYSA-N
XLogP3.08
TPSA71.86 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500461.57
LogP ≤ 53.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of N-[(7-methoxy-4,4-dimethylchromeno[3,4-d]pyrazol-1-yl)methyl]-2-(4-phenylpiperazin-1-yl)acetamide?
The IUPAC name of N-[(7-methoxy-4,4-dimethylchromeno[3,4-d]pyrazol-1-yl)methyl]-2-(4-phenylpiperazin-1-yl)acetamide (CID 127033483) is N-[(7-methoxy-4,4-dimethylchromeno[3,4-d]pyrazol-1-yl)methyl]-2-(4-phenylpiperazin-1-yl)acetamide.
What is the SMILES notation for N-[(7-methoxy-4,4-dimethylchromeno[3,4-d]pyrazol-1-yl)methyl]-2-(4-phenylpiperazin-1-yl)acetamide?
The canonical SMILES for N-[(7-methoxy-4,4-dimethylchromeno[3,4-d]pyrazol-1-yl)methyl]-2-(4-phenylpiperazin-1-yl)acetamide is COc1ccc2c(c1)OC(C)(C)c1cnn(CNC(=O)CN3CCN(c4ccccc4)CC3)c1-2.
What is the InChIKey of N-[(7-methoxy-4,4-dimethylchromeno[3,4-d]pyrazol-1-yl)methyl]-2-(4-phenylpiperazin-1-yl)acetamide?
The InChIKey is DPOYJPWOCHCMJG-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H31N5O3/c1-26(2)22-16-28-31(25(22)21-10-9-20(33-3)15-23(21)34-26)18-27-24(32)17-29-11-13-30(14-12-29)19-7-5-4-6-8-19/h4-10,15-16H,11-14,17-18H2,1-3H3,(H,27,32).
What are the key properties of N-[(7-methoxy-4,4-dimethylchromeno[3,4-d]pyrazol-1-yl)methyl]-2-(4-phenylpiperazin-1-yl)acetamide?
N-[(7-methoxy-4,4-dimethylchromeno[3,4-d]pyrazol-1-yl)methyl]-2-(4-phenylpiperazin-1-yl)acetamide has a molecular weight of 461.57 g/mol, XLogP of 3.08, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(7-methoxy-4,4-dimethylchromeno[3,4-d]pyrazol-1-yl)methyl]-2-(4-phenylpiperazin-1-yl)acetamide is sourced from PubChem (CID 127033483), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).