3-N-benzyl-1-(4-methoxyphenyl)-5-N-[4-(pyrrolidine-1-carbonyl)phenyl]pyrazole-3,5-dicarboxamide

C30H29N5O4 — CID 10029745

IUPAC3-N-benzyl-1-(4-methoxyphenyl)-5-N-[4-(pyrrolidine-1-carbonyl)phenyl]pyrazole-3,5-dicarboxamide
SMILESCOc1ccc(-n2nc(C(=O)NCc3ccccc3)cc2C(=O)Nc2ccc(C(=O)N3CCCC3)cc2)cc1
InChIInChI=1S/C30H29N5O4/c1-39-25-15-13-24(14-16-25)35-27(19-26(33-35)28(36)31-20-21-7-3-2-4-8-21)29(37)32-23-11-9-22(10-12-23)30(38)34-17-5-6-18-34/h2-4,7-16,19H,5-6,17-18,20H2,1H3,(H,31,36)(H,32,37)
InChIKeyMIHRRKGTTWUDIL-UHFFFAOYSA-N
MW523.59 g/mol
LogP4.30
Rot. Bonds8

About 3-N-benzyl-1-(4-methoxyphenyl)-5-N-[4-(pyrrolidine-1-carbonyl)phenyl]pyrazole-3,5-dicarboxamide

3-N-benzyl-1-(4-methoxyphenyl)-5-N-[4-(pyrrolidine-1-carbonyl)phenyl]pyrazole-3,5-dicarboxamide (PubChem CID 10029745) has the molecular formula C30H29N5O4 and a molecular weight of 523.59 g/mol. Its IUPAC name is 3-N-benzyl-1-(4-methoxyphenyl)-5-N-[4-(pyrrolidine-1-carbonyl)phenyl]pyrazole-3,5-dicarboxamide.

Molecular Properties

Compound Name3-N-benzyl-1-(4-methoxyphenyl)-5-N-[4-(pyrrolidine-1-carbonyl)phenyl]pyrazole-3,5-dicarboxamide
PubChem CID10029745
Molecular FormulaC30H29N5O4
Molecular Weight523.59 g/mol
Exact Mass523.22
IUPAC Name3-N-benzyl-1-(4-methoxyphenyl)-5-N-[4-(pyrrolidine-1-carbonyl)phenyl]pyrazole-3,5-dicarboxamide
SMILESCOc1ccc(-n2nc(C(=O)NCc3ccccc3)cc2C(=O)Nc2ccc(C(=O)N3CCCC3)cc2)cc1
InChIInChI=1S/C30H29N5O4/c1-39-25-15-13-24(14-16-25)35-27(19-26(33-35)28(36)31-20-21-7-3-2-4-8-21)29(37)32-23-11-9-22(10-12-23)30(38)34-17-5-6-18-34/h2-4,7-16,19H,5-6,17-18,20H2,1H3,(H,31,36)(H,32,37)
InChIKeyMIHRRKGTTWUDIL-UHFFFAOYSA-N
XLogP4.30
TPSA105.56 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500523.59
LogP ≤ 54.30
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 3-N-benzyl-1-(4-methoxyphenyl)-5-N-[4-(pyrrolidine-1-carbonyl)phenyl]pyrazole-3,5-dicarboxamide?
The IUPAC name of 3-N-benzyl-1-(4-methoxyphenyl)-5-N-[4-(pyrrolidine-1-carbonyl)phenyl]pyrazole-3,5-dicarboxamide (CID 10029745) is 3-N-benzyl-1-(4-methoxyphenyl)-5-N-[4-(pyrrolidine-1-carbonyl)phenyl]pyrazole-3,5-dicarboxamide.
What is the SMILES notation for 3-N-benzyl-1-(4-methoxyphenyl)-5-N-[4-(pyrrolidine-1-carbonyl)phenyl]pyrazole-3,5-dicarboxamide?
The canonical SMILES for 3-N-benzyl-1-(4-methoxyphenyl)-5-N-[4-(pyrrolidine-1-carbonyl)phenyl]pyrazole-3,5-dicarboxamide is COc1ccc(-n2nc(C(=O)NCc3ccccc3)cc2C(=O)Nc2ccc(C(=O)N3CCCC3)cc2)cc1.
What is the InChIKey of 3-N-benzyl-1-(4-methoxyphenyl)-5-N-[4-(pyrrolidine-1-carbonyl)phenyl]pyrazole-3,5-dicarboxamide?
The InChIKey is MIHRRKGTTWUDIL-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H29N5O4/c1-39-25-15-13-24(14-16-25)35-27(19-26(33-35)28(36)31-20-21-7-3-2-4-8-21)29(37)32-23-11-9-22(10-12-23)30(38)34-17-5-6-18-34/h2-4,7-16,19H,5-6,17-18,20H2,1H3,(H,31,36)(H,32,37).
What are the key properties of 3-N-benzyl-1-(4-methoxyphenyl)-5-N-[4-(pyrrolidine-1-carbonyl)phenyl]pyrazole-3,5-dicarboxamide?
3-N-benzyl-1-(4-methoxyphenyl)-5-N-[4-(pyrrolidine-1-carbonyl)phenyl]pyrazole-3,5-dicarboxamide has a molecular weight of 523.59 g/mol, XLogP of 4.30, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-N-benzyl-1-(4-methoxyphenyl)-5-N-[4-(pyrrolidine-1-carbonyl)phenyl]pyrazole-3,5-dicarboxamide is sourced from PubChem (CID 10029745), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).