methyl 1-[[1-(2,4-dichlorophenyl)-4-methyl-5-(4-phenylmethoxyphenyl)pyrazole-3-carbonyl]amino]cyclopentane-1-carboxylate

C31H29Cl2N3O4 — CID 68799881

IUPACmethyl 1-[[1-(2,4-dichlorophenyl)-4-methyl-5-(4-phenylmethoxyphenyl)pyrazole-3-carbonyl]amino]cyclopentane-1-carboxylate
SMILESCOC(=O)C1(NC(=O)c2nn(-c3ccc(Cl)cc3Cl)c(-c3ccc(OCc4ccccc4)cc3)c2C)CCCC1
InChIInChI=1S/C31H29Cl2N3O4/c1-20-27(29(37)34-31(30(38)39-2)16-6-7-17-31)35-36(26-15-12-23(32)18-25(26)33)28(20)22-10-13-24(14-11-22)40-19-21-8-4-3-5-9-21/h3-5,8-15,18H,6-7,16-17,19H2,1-2H3,(H,34,37)
InChIKeyBEBFKAYGPSMCJP-UHFFFAOYSA-N
MW578.50 g/mol
LogP6.95
Rot. Bonds8

About methyl 1-[[1-(2,4-dichlorophenyl)-4-methyl-5-(4-phenylmethoxyphenyl)pyrazole-3-carbonyl]amino]cyclopentane-1-carboxylate

methyl 1-[[1-(2,4-dichlorophenyl)-4-methyl-5-(4-phenylmethoxyphenyl)pyrazole-3-carbonyl]amino]cyclopentane-1-carboxylate (PubChem CID 68799881) has the molecular formula C31H29Cl2N3O4 and a molecular weight of 578.50 g/mol. Its IUPAC name is methyl 1-[[1-(2,4-dichlorophenyl)-4-methyl-5-(4-phenylmethoxyphenyl)pyrazole-3-carbonyl]amino]cyclopentane-1-carboxylate.

Molecular Properties

Compound Namemethyl 1-[[1-(2,4-dichlorophenyl)-4-methyl-5-(4-phenylmethoxyphenyl)pyrazole-3-carbonyl]amino]cyclopentane-1-carboxylate
PubChem CID68799881
Molecular FormulaC31H29Cl2N3O4
Molecular Weight578.50 g/mol
Exact Mass577.15
IUPAC Namemethyl 1-[[1-(2,4-dichlorophenyl)-4-methyl-5-(4-phenylmethoxyphenyl)pyrazole-3-carbonyl]amino]cyclopentane-1-carboxylate
SMILESCOC(=O)C1(NC(=O)c2nn(-c3ccc(Cl)cc3Cl)c(-c3ccc(OCc4ccccc4)cc3)c2C)CCCC1
InChIInChI=1S/C31H29Cl2N3O4/c1-20-27(29(37)34-31(30(38)39-2)16-6-7-17-31)35-36(26-15-12-23(32)18-25(26)33)28(20)22-10-13-24(14-11-22)40-19-21-8-4-3-5-9-21/h3-5,8-15,18H,6-7,16-17,19H2,1-2H3,(H,34,37)
InChIKeyBEBFKAYGPSMCJP-UHFFFAOYSA-N
XLogP6.95
TPSA82.45 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500578.50
LogP ≤ 56.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of methyl 1-[[1-(2,4-dichlorophenyl)-4-methyl-5-(4-phenylmethoxyphenyl)pyrazole-3-carbonyl]amino]cyclopentane-1-carboxylate?
The IUPAC name of methyl 1-[[1-(2,4-dichlorophenyl)-4-methyl-5-(4-phenylmethoxyphenyl)pyrazole-3-carbonyl]amino]cyclopentane-1-carboxylate (CID 68799881) is methyl 1-[[1-(2,4-dichlorophenyl)-4-methyl-5-(4-phenylmethoxyphenyl)pyrazole-3-carbonyl]amino]cyclopentane-1-carboxylate.
What is the SMILES notation for methyl 1-[[1-(2,4-dichlorophenyl)-4-methyl-5-(4-phenylmethoxyphenyl)pyrazole-3-carbonyl]amino]cyclopentane-1-carboxylate?
The canonical SMILES for methyl 1-[[1-(2,4-dichlorophenyl)-4-methyl-5-(4-phenylmethoxyphenyl)pyrazole-3-carbonyl]amino]cyclopentane-1-carboxylate is COC(=O)C1(NC(=O)c2nn(-c3ccc(Cl)cc3Cl)c(-c3ccc(OCc4ccccc4)cc3)c2C)CCCC1.
What is the InChIKey of methyl 1-[[1-(2,4-dichlorophenyl)-4-methyl-5-(4-phenylmethoxyphenyl)pyrazole-3-carbonyl]amino]cyclopentane-1-carboxylate?
The InChIKey is BEBFKAYGPSMCJP-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H29Cl2N3O4/c1-20-27(29(37)34-31(30(38)39-2)16-6-7-17-31)35-36(26-15-12-23(32)18-25(26)33)28(20)22-10-13-24(14-11-22)40-19-21-8-4-3-5-9-21/h3-5,8-15,18H,6-7,16-17,19H2,1-2H3,(H,34,37).
What are the key properties of methyl 1-[[1-(2,4-dichlorophenyl)-4-methyl-5-(4-phenylmethoxyphenyl)pyrazole-3-carbonyl]amino]cyclopentane-1-carboxylate?
methyl 1-[[1-(2,4-dichlorophenyl)-4-methyl-5-(4-phenylmethoxyphenyl)pyrazole-3-carbonyl]amino]cyclopentane-1-carboxylate has a molecular weight of 578.50 g/mol, XLogP of 6.95, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 1-[[1-(2,4-dichlorophenyl)-4-methyl-5-(4-phenylmethoxyphenyl)pyrazole-3-carbonyl]amino]cyclopentane-1-carboxylate is sourced from PubChem (CID 68799881), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).