methyl (1S,2S,7R)-2-[bis(prop-2-enyl)amino]-7-(4-methoxyphenyl)-5-methyl-3-oxo-1-phenyl-2,7-dihydro-1H-pyrazolo[1,2-a]pyrazole-6-carboxylate

C28H31N3O4 — CID 15442660

IUPACmethyl (1S,2S,7R)-2-[bis(prop-2-enyl)amino]-7-(4-methoxyphenyl)-5-methyl-3-oxo-1-phenyl-2,7-dihydro-1H-pyrazolo[1,2-a]pyrazole-6-carboxylate
SMILESC=CCN(CC=C)[C@@H]1C(=O)N2C(C)=C(C(=O)OC)[C@@H](c3ccc(OC)cc3)N2[C@H]1c1ccccc1
InChIInChI=1S/C28H31N3O4/c1-6-17-29(18-7-2)26-25(20-11-9-8-10-12-20)31-24(21-13-15-22(34-4)16-14-21)23(28(33)35-5)19(3)30(31)27(26)32/h6-16,24-26H,1-2,17-18H2,3-5H3/t24-,25+,26+/m1/s1
InChIKeyVSLVCMJEJUHAGX-ZNZIZOMTSA-N
MW473.57 g/mol
LogP4.04
Rot. Bonds9

About methyl (1S,2S,7R)-2-[bis(prop-2-enyl)amino]-7-(4-methoxyphenyl)-5-methyl-3-oxo-1-phenyl-2,7-dihydro-1H-pyrazolo[1,2-a]pyrazole-6-carboxylate

methyl (1S,2S,7R)-2-[bis(prop-2-enyl)amino]-7-(4-methoxyphenyl)-5-methyl-3-oxo-1-phenyl-2,7-dihydro-1H-pyrazolo[1,2-a]pyrazole-6-carboxylate (PubChem CID 15442660) has the molecular formula C28H31N3O4 and a molecular weight of 473.57 g/mol. Its IUPAC name is methyl (1S,2S,7R)-2-[bis(prop-2-enyl)amino]-7-(4-methoxyphenyl)-5-methyl-3-oxo-1-phenyl-2,7-dihydro-1H-pyrazolo[1,2-a]pyrazole-6-carboxylate.

Molecular Properties

Compound Namemethyl (1S,2S,7R)-2-[bis(prop-2-enyl)amino]-7-(4-methoxyphenyl)-5-methyl-3-oxo-1-phenyl-2,7-dihydro-1H-pyrazolo[1,2-a]pyrazole-6-carboxylate
PubChem CID15442660
Molecular FormulaC28H31N3O4
Molecular Weight473.57 g/mol
Exact Mass473.23
IUPAC Namemethyl (1S,2S,7R)-2-[bis(prop-2-enyl)amino]-7-(4-methoxyphenyl)-5-methyl-3-oxo-1-phenyl-2,7-dihydro-1H-pyrazolo[1,2-a]pyrazole-6-carboxylate
SMILESC=CCN(CC=C)[C@@H]1C(=O)N2C(C)=C(C(=O)OC)[C@@H](c3ccc(OC)cc3)N2[C@H]1c1ccccc1
InChIInChI=1S/C28H31N3O4/c1-6-17-29(18-7-2)26-25(20-11-9-8-10-12-20)31-24(21-13-15-22(34-4)16-14-21)23(28(33)35-5)19(3)30(31)27(26)32/h6-16,24-26H,1-2,17-18H2,3-5H3/t24-,25+,26+/m1/s1
InChIKeyVSLVCMJEJUHAGX-ZNZIZOMTSA-N
XLogP4.04
TPSA62.32 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500473.57
LogP ≤ 54.04
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Analyze methyl (1S,2S,7R)-2-[bis(prop-2-enyl)amino]-7-(4-methoxyphenyl)-5-methyl-3-oxo-1-phenyl-2,7-dihydro-1H-pyrazolo[1,2-a]pyrazole-6-carboxylate with MolForge

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Related Compounds

(2R,3R,4S)-4-(3,4-Difluoro-phenyl)-2-(4-methoxy-phenyl)-1-[(methyl-propyl-carbamoyl)-methyl]-pyrrolidine-3-carboxylic acid
CID 10575356
(2R,3R,4S)-1-Dibutylcarbamoylmethyl-4-(4-fluoro-phenyl)-2-(4-methoxy-phenyl)-pyrrolidine-3-carboxylic acid
CID 10743478
(2R,3R,4S)-1-Dibutylcarbamoylmethyl-4-(3-fluoro-phenyl)-2-(4-methoxy-phenyl)-pyrrolidine-3-carboxylic acid
CID 10767210
(2R,3R,4S)-1-Dibutylcarbamoylmethyl-2,4-bis-(4-methoxy-phenyl)-pyrrolidine-3-carboxylic acid
CID 10767586
(2R,3R,4S)-2,4-Bis-(4-methoxy-phenyl)-1-[(methyl-propyl-carbamoyl)-methyl]-pyrrolidine-3-carboxylic acid
CID 10813007
(2R,3R,4S)-2-(4-Methoxy-phenyl)-1-[(methyl-propyl-carbamoyl)-methyl]-4-phenyl-pyrrolidine-3-carboxylic acid
CID 10549516
(2R,3R,4S)-2-(4-Methoxy-phenyl)-4-(3-methoxy-phenyl)-1-[(methyl-propyl-carbamoyl)-methyl]-pyrrolidine-3-carboxylic acid
CID 10765567
4-[3-Hydroxy-4-(4-methoxy-benzoyl)-5-(4-methoxy-phenyl)-2-oxo-2,5-dihydro-pyrrol-1-yl]-butyric acid
CID 5768708
Cambridge id 5790651
CID 2868730
4-Benzoyl-3-hydroxy-5-(4-methoxyphenyl)-1-methyl-1,5-dihydro-2H-pyrrol-2-one
CID 5310642
methyl 4-(4-methoxyphenyl)-2-oxo-6-(pyrrolidin-1-ylmethyl)-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 6491708
2-(4-Methoxyphenyl)-1-[2-[methyl(propyl)amino]-2-oxoethyl]-4-phenylpyrrolidine-3-carboxylic acid
CID 22322581

Frequently Asked Questions

What is the IUPAC name of methyl (1S,2S,7R)-2-[bis(prop-2-enyl)amino]-7-(4-methoxyphenyl)-5-methyl-3-oxo-1-phenyl-2,7-dihydro-1H-pyrazolo[1,2-a]pyrazole-6-carboxylate?
The IUPAC name of methyl (1S,2S,7R)-2-[bis(prop-2-enyl)amino]-7-(4-methoxyphenyl)-5-methyl-3-oxo-1-phenyl-2,7-dihydro-1H-pyrazolo[1,2-a]pyrazole-6-carboxylate (CID 15442660) is methyl (1S,2S,7R)-2-[bis(prop-2-enyl)amino]-7-(4-methoxyphenyl)-5-methyl-3-oxo-1-phenyl-2,7-dihydro-1H-pyrazolo[1,2-a]pyrazole-6-carboxylate.
What is the SMILES notation for methyl (1S,2S,7R)-2-[bis(prop-2-enyl)amino]-7-(4-methoxyphenyl)-5-methyl-3-oxo-1-phenyl-2,7-dihydro-1H-pyrazolo[1,2-a]pyrazole-6-carboxylate?
The canonical SMILES for methyl (1S,2S,7R)-2-[bis(prop-2-enyl)amino]-7-(4-methoxyphenyl)-5-methyl-3-oxo-1-phenyl-2,7-dihydro-1H-pyrazolo[1,2-a]pyrazole-6-carboxylate is C=CCN(CC=C)[C@@H]1C(=O)N2C(C)=C(C(=O)OC)[C@@H](c3ccc(OC)cc3)N2[C@H]1c1ccccc1.
What is the InChIKey of methyl (1S,2S,7R)-2-[bis(prop-2-enyl)amino]-7-(4-methoxyphenyl)-5-methyl-3-oxo-1-phenyl-2,7-dihydro-1H-pyrazolo[1,2-a]pyrazole-6-carboxylate?
The InChIKey is VSLVCMJEJUHAGX-ZNZIZOMTSA-N. The full InChI is InChI=1S/C28H31N3O4/c1-6-17-29(18-7-2)26-25(20-11-9-8-10-12-20)31-24(21-13-15-22(34-4)16-14-21)23(28(33)35-5)19(3)30(31)27(26)32/h6-16,24-26H,1-2,17-18H2,3-5H3/t24-,25+,26+/m1/s1.
What are the key properties of methyl (1S,2S,7R)-2-[bis(prop-2-enyl)amino]-7-(4-methoxyphenyl)-5-methyl-3-oxo-1-phenyl-2,7-dihydro-1H-pyrazolo[1,2-a]pyrazole-6-carboxylate?
methyl (1S,2S,7R)-2-[bis(prop-2-enyl)amino]-7-(4-methoxyphenyl)-5-methyl-3-oxo-1-phenyl-2,7-dihydro-1H-pyrazolo[1,2-a]pyrazole-6-carboxylate has a molecular weight of 473.57 g/mol, XLogP of 4.04, 9 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (1S,2S,7R)-2-[bis(prop-2-enyl)amino]-7-(4-methoxyphenyl)-5-methyl-3-oxo-1-phenyl-2,7-dihydro-1H-pyrazolo[1,2-a]pyrazole-6-carboxylate is sourced from PubChem (CID 15442660), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).