1-(4-methoxyphenyl)-3-N-(2-methylpropyl)-5-N-[4-(pyrrolidine-1-carbonyl)phenyl]pyrazole-3,5-dicarboxamide

C27H31N5O4 — CID 11762691

IUPAC1-(4-methoxyphenyl)-3-N-(2-methylpropyl)-5-N-[4-(pyrrolidine-1-carbonyl)phenyl]pyrazole-3,5-dicarboxamide
SMILESCOc1ccc(-n2nc(C(=O)NCC(C)C)cc2C(=O)Nc2ccc(C(=O)N3CCCC3)cc2)cc1
InChIInChI=1S/C27H31N5O4/c1-18(2)17-28-25(33)23-16-24(32(30-23)21-10-12-22(36-3)13-11-21)26(34)29-20-8-6-19(7-9-20)27(35)31-14-4-5-15-31/h6-13,16,18H,4-5,14-15,17H2,1-3H3,(H,28,33)(H,29,34)
InChIKeyURPLNKAYRLRCGE-UHFFFAOYSA-N
MW489.58 g/mol
LogP3.76
Rot. Bonds8

About 1-(4-methoxyphenyl)-3-N-(2-methylpropyl)-5-N-[4-(pyrrolidine-1-carbonyl)phenyl]pyrazole-3,5-dicarboxamide

1-(4-methoxyphenyl)-3-N-(2-methylpropyl)-5-N-[4-(pyrrolidine-1-carbonyl)phenyl]pyrazole-3,5-dicarboxamide (PubChem CID 11762691) has the molecular formula C27H31N5O4 and a molecular weight of 489.58 g/mol. Its IUPAC name is 1-(4-methoxyphenyl)-3-N-(2-methylpropyl)-5-N-[4-(pyrrolidine-1-carbonyl)phenyl]pyrazole-3,5-dicarboxamide.

Molecular Properties

Compound Name1-(4-methoxyphenyl)-3-N-(2-methylpropyl)-5-N-[4-(pyrrolidine-1-carbonyl)phenyl]pyrazole-3,5-dicarboxamide
PubChem CID11762691
Molecular FormulaC27H31N5O4
Molecular Weight489.58 g/mol
Exact Mass489.24
IUPAC Name1-(4-methoxyphenyl)-3-N-(2-methylpropyl)-5-N-[4-(pyrrolidine-1-carbonyl)phenyl]pyrazole-3,5-dicarboxamide
SMILESCOc1ccc(-n2nc(C(=O)NCC(C)C)cc2C(=O)Nc2ccc(C(=O)N3CCCC3)cc2)cc1
InChIInChI=1S/C27H31N5O4/c1-18(2)17-28-25(33)23-16-24(32(30-23)21-10-12-22(36-3)13-11-21)26(34)29-20-8-6-19(7-9-20)27(35)31-14-4-5-15-31/h6-13,16,18H,4-5,14-15,17H2,1-3H3,(H,28,33)(H,29,34)
InChIKeyURPLNKAYRLRCGE-UHFFFAOYSA-N
XLogP3.76
TPSA105.56 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500489.58
LogP ≤ 53.76
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 1-(4-methoxyphenyl)-3-N-(2-methylpropyl)-5-N-[4-(pyrrolidine-1-carbonyl)phenyl]pyrazole-3,5-dicarboxamide?
The IUPAC name of 1-(4-methoxyphenyl)-3-N-(2-methylpropyl)-5-N-[4-(pyrrolidine-1-carbonyl)phenyl]pyrazole-3,5-dicarboxamide (CID 11762691) is 1-(4-methoxyphenyl)-3-N-(2-methylpropyl)-5-N-[4-(pyrrolidine-1-carbonyl)phenyl]pyrazole-3,5-dicarboxamide.
What is the SMILES notation for 1-(4-methoxyphenyl)-3-N-(2-methylpropyl)-5-N-[4-(pyrrolidine-1-carbonyl)phenyl]pyrazole-3,5-dicarboxamide?
The canonical SMILES for 1-(4-methoxyphenyl)-3-N-(2-methylpropyl)-5-N-[4-(pyrrolidine-1-carbonyl)phenyl]pyrazole-3,5-dicarboxamide is COc1ccc(-n2nc(C(=O)NCC(C)C)cc2C(=O)Nc2ccc(C(=O)N3CCCC3)cc2)cc1.
What is the InChIKey of 1-(4-methoxyphenyl)-3-N-(2-methylpropyl)-5-N-[4-(pyrrolidine-1-carbonyl)phenyl]pyrazole-3,5-dicarboxamide?
The InChIKey is URPLNKAYRLRCGE-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H31N5O4/c1-18(2)17-28-25(33)23-16-24(32(30-23)21-10-12-22(36-3)13-11-21)26(34)29-20-8-6-19(7-9-20)27(35)31-14-4-5-15-31/h6-13,16,18H,4-5,14-15,17H2,1-3H3,(H,28,33)(H,29,34).
What are the key properties of 1-(4-methoxyphenyl)-3-N-(2-methylpropyl)-5-N-[4-(pyrrolidine-1-carbonyl)phenyl]pyrazole-3,5-dicarboxamide?
1-(4-methoxyphenyl)-3-N-(2-methylpropyl)-5-N-[4-(pyrrolidine-1-carbonyl)phenyl]pyrazole-3,5-dicarboxamide has a molecular weight of 489.58 g/mol, XLogP of 3.76, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-methoxyphenyl)-3-N-(2-methylpropyl)-5-N-[4-(pyrrolidine-1-carbonyl)phenyl]pyrazole-3,5-dicarboxamide is sourced from PubChem (CID 11762691), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).