N-[1-[2-(5-methyl-3-pyridinyl)acetyl]azepan-4-yl]-5,6-dihydro-4H-pyrrolo[2,1-e]pyrazole-3-carboxamide

C21H27N5O2 — CID 167905979

IUPACN-[1-[2-(5-methyl-3-pyridinyl)acetyl]azepan-4-yl]-5,6-dihydro-4H-pyrrolo[2,1-e]pyrazole-3-carboxamide
SMILESCc1cncc(CC(=O)N2CCCC(NC(=O)c3cnn4c3CCC4)CC2)c1
InChIInChI=1S/C21H27N5O2/c1-15-10-16(13-22-12-15)11-20(27)25-7-2-4-17(6-9-25)24-21(28)18-14-23-26-8-3-5-19(18)26/h10,12-14,17H,2-9,11H2,1H3,(H,24,28)
InChIKeyLCGORRBNYIFOPP-UHFFFAOYSA-N
MW381.48 g/mol
LogP1.89
Rot. Bonds4

About N-[1-[2-(5-methyl-3-pyridinyl)acetyl]azepan-4-yl]-5,6-dihydro-4H-pyrrolo[2,1-e]pyrazole-3-carboxamide

N-[1-[2-(5-methyl-3-pyridinyl)acetyl]azepan-4-yl]-5,6-dihydro-4H-pyrrolo[2,1-e]pyrazole-3-carboxamide (PubChem CID 167905979) has the molecular formula C21H27N5O2 and a molecular weight of 381.48 g/mol. Its IUPAC name is N-[1-[2-(5-methyl-3-pyridinyl)acetyl]azepan-4-yl]-5,6-dihydro-4H-pyrrolo[2,1-e]pyrazole-3-carboxamide.

Molecular Properties

Compound NameN-[1-[2-(5-methyl-3-pyridinyl)acetyl]azepan-4-yl]-5,6-dihydro-4H-pyrrolo[2,1-e]pyrazole-3-carboxamide
PubChem CID167905979
Molecular FormulaC21H27N5O2
Molecular Weight381.48 g/mol
Exact Mass381.22
IUPAC NameN-[1-[2-(5-methyl-3-pyridinyl)acetyl]azepan-4-yl]-5,6-dihydro-4H-pyrrolo[2,1-e]pyrazole-3-carboxamide
SMILESCc1cncc(CC(=O)N2CCCC(NC(=O)c3cnn4c3CCC4)CC2)c1
InChIInChI=1S/C21H27N5O2/c1-15-10-16(13-22-12-15)11-20(27)25-7-2-4-17(6-9-25)24-21(28)18-14-23-26-8-3-5-19(18)26/h10,12-14,17H,2-9,11H2,1H3,(H,24,28)
InChIKeyLCGORRBNYIFOPP-UHFFFAOYSA-N
XLogP1.89
TPSA80.12 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500381.48
LogP ≤ 51.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-[1-[2-(5-methyl-3-pyridinyl)acetyl]azepan-4-yl]-5,6-dihydro-4H-pyrrolo[2,1-e]pyrazole-3-carboxamide?
The IUPAC name of N-[1-[2-(5-methyl-3-pyridinyl)acetyl]azepan-4-yl]-5,6-dihydro-4H-pyrrolo[2,1-e]pyrazole-3-carboxamide (CID 167905979) is N-[1-[2-(5-methyl-3-pyridinyl)acetyl]azepan-4-yl]-5,6-dihydro-4H-pyrrolo[2,1-e]pyrazole-3-carboxamide.
What is the SMILES notation for N-[1-[2-(5-methyl-3-pyridinyl)acetyl]azepan-4-yl]-5,6-dihydro-4H-pyrrolo[2,1-e]pyrazole-3-carboxamide?
The canonical SMILES for N-[1-[2-(5-methyl-3-pyridinyl)acetyl]azepan-4-yl]-5,6-dihydro-4H-pyrrolo[2,1-e]pyrazole-3-carboxamide is Cc1cncc(CC(=O)N2CCCC(NC(=O)c3cnn4c3CCC4)CC2)c1.
What is the InChIKey of N-[1-[2-(5-methyl-3-pyridinyl)acetyl]azepan-4-yl]-5,6-dihydro-4H-pyrrolo[2,1-e]pyrazole-3-carboxamide?
The InChIKey is LCGORRBNYIFOPP-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H27N5O2/c1-15-10-16(13-22-12-15)11-20(27)25-7-2-4-17(6-9-25)24-21(28)18-14-23-26-8-3-5-19(18)26/h10,12-14,17H,2-9,11H2,1H3,(H,24,28).
What are the key properties of N-[1-[2-(5-methyl-3-pyridinyl)acetyl]azepan-4-yl]-5,6-dihydro-4H-pyrrolo[2,1-e]pyrazole-3-carboxamide?
N-[1-[2-(5-methyl-3-pyridinyl)acetyl]azepan-4-yl]-5,6-dihydro-4H-pyrrolo[2,1-e]pyrazole-3-carboxamide has a molecular weight of 381.48 g/mol, XLogP of 1.89, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-[2-(5-methyl-3-pyridinyl)acetyl]azepan-4-yl]-5,6-dihydro-4H-pyrrolo[2,1-e]pyrazole-3-carboxamide is sourced from PubChem (CID 167905979), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).