4-pyrazol-1-yl-N-[3-(1H-pyrazol-4-yl)propyl]-3-[2-(6-pyrrolidin-1-yl-2-pyridinyl)ethynyl]benzamide

C27H27N7O — CID 118203348

IUPAC4-pyrazol-1-yl-N-[3-(1H-pyrazol-4-yl)propyl]-3-[2-(6-pyrrolidin-1-yl-2-pyridinyl)ethynyl]benzamide
SMILESO=C(NCCCc1cn[nH]c1)c1ccc(-n2cccn2)c(C#Cc2cccc(N3CCCC3)n2)c1
InChIInChI=1S/C27H27N7O/c35-27(28-13-4-6-21-19-29-30-20-21)23-10-12-25(34-17-5-14-31-34)22(18-23)9-11-24-7-3-8-26(32-24)33-15-1-2-16-33/h3,5,7-8,10,12,14,17-20H,1-2,4,6,13,15-16H2,(H,28,35)(H,29,30)
InChIKeyMLVROGKWRWTORT-UHFFFAOYSA-N
MW465.56 g/mol
LogP3.35
Rot. Bonds7

About 4-pyrazol-1-yl-N-[3-(1H-pyrazol-4-yl)propyl]-3-[2-(6-pyrrolidin-1-yl-2-pyridinyl)ethynyl]benzamide

4-pyrazol-1-yl-N-[3-(1H-pyrazol-4-yl)propyl]-3-[2-(6-pyrrolidin-1-yl-2-pyridinyl)ethynyl]benzamide (PubChem CID 118203348) has the molecular formula C27H27N7O and a molecular weight of 465.56 g/mol. Its IUPAC name is 4-pyrazol-1-yl-N-[3-(1H-pyrazol-4-yl)propyl]-3-[2-(6-pyrrolidin-1-yl-2-pyridinyl)ethynyl]benzamide.

Molecular Properties

Compound Name4-pyrazol-1-yl-N-[3-(1H-pyrazol-4-yl)propyl]-3-[2-(6-pyrrolidin-1-yl-2-pyridinyl)ethynyl]benzamide
PubChem CID118203348
Molecular FormulaC27H27N7O
Molecular Weight465.56 g/mol
Exact Mass465.23
IUPAC Name4-pyrazol-1-yl-N-[3-(1H-pyrazol-4-yl)propyl]-3-[2-(6-pyrrolidin-1-yl-2-pyridinyl)ethynyl]benzamide
SMILESO=C(NCCCc1cn[nH]c1)c1ccc(-n2cccn2)c(C#Cc2cccc(N3CCCC3)n2)c1
InChIInChI=1S/C27H27N7O/c35-27(28-13-4-6-21-19-29-30-20-21)23-10-12-25(34-17-5-14-31-34)22(18-23)9-11-24-7-3-8-26(32-24)33-15-1-2-16-33/h3,5,7-8,10,12,14,17-20H,1-2,4,6,13,15-16H2,(H,28,35)(H,29,30)
InChIKeyMLVROGKWRWTORT-UHFFFAOYSA-N
XLogP3.35
TPSA91.73 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500465.56
LogP ≤ 53.35
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-pyrazol-1-yl-N-[3-(1H-pyrazol-4-yl)propyl]-3-[2-(6-pyrrolidin-1-yl-2-pyridinyl)ethynyl]benzamide?
The IUPAC name of 4-pyrazol-1-yl-N-[3-(1H-pyrazol-4-yl)propyl]-3-[2-(6-pyrrolidin-1-yl-2-pyridinyl)ethynyl]benzamide (CID 118203348) is 4-pyrazol-1-yl-N-[3-(1H-pyrazol-4-yl)propyl]-3-[2-(6-pyrrolidin-1-yl-2-pyridinyl)ethynyl]benzamide.
What is the SMILES notation for 4-pyrazol-1-yl-N-[3-(1H-pyrazol-4-yl)propyl]-3-[2-(6-pyrrolidin-1-yl-2-pyridinyl)ethynyl]benzamide?
The canonical SMILES for 4-pyrazol-1-yl-N-[3-(1H-pyrazol-4-yl)propyl]-3-[2-(6-pyrrolidin-1-yl-2-pyridinyl)ethynyl]benzamide is O=C(NCCCc1cn[nH]c1)c1ccc(-n2cccn2)c(C#Cc2cccc(N3CCCC3)n2)c1.
What is the InChIKey of 4-pyrazol-1-yl-N-[3-(1H-pyrazol-4-yl)propyl]-3-[2-(6-pyrrolidin-1-yl-2-pyridinyl)ethynyl]benzamide?
The InChIKey is MLVROGKWRWTORT-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H27N7O/c35-27(28-13-4-6-21-19-29-30-20-21)23-10-12-25(34-17-5-14-31-34)22(18-23)9-11-24-7-3-8-26(32-24)33-15-1-2-16-33/h3,5,7-8,10,12,14,17-20H,1-2,4,6,13,15-16H2,(H,28,35)(H,29,30).
What are the key properties of 4-pyrazol-1-yl-N-[3-(1H-pyrazol-4-yl)propyl]-3-[2-(6-pyrrolidin-1-yl-2-pyridinyl)ethynyl]benzamide?
4-pyrazol-1-yl-N-[3-(1H-pyrazol-4-yl)propyl]-3-[2-(6-pyrrolidin-1-yl-2-pyridinyl)ethynyl]benzamide has a molecular weight of 465.56 g/mol, XLogP of 3.35, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-pyrazol-1-yl-N-[3-(1H-pyrazol-4-yl)propyl]-3-[2-(6-pyrrolidin-1-yl-2-pyridinyl)ethynyl]benzamide is sourced from PubChem (CID 118203348), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).