N-(3-methylbutyl)-4-[1-methyl-3-(pyrrolidine-1-carbonyl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-5-yl]-4-oxobutanamide

C21H33N5O3 — CID 53017958

IUPACN-(3-methylbutyl)-4-[1-methyl-3-(pyrrolidine-1-carbonyl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-5-yl]-4-oxobutanamide
SMILESCC(C)CCNC(=O)CCC(=O)N1CCc2c(c(C(=O)N3CCCC3)nn2C)C1
InChIInChI=1S/C21H33N5O3/c1-15(2)8-10-22-18(27)6-7-19(28)26-13-9-17-16(14-26)20(23-24(17)3)21(29)25-11-4-5-12-25/h15H,4-14H2,1-3H3,(H,22,27)
InChIKeyGJVPPVSNFYQXIQ-UHFFFAOYSA-N
MW403.53 g/mol
LogP1.48
Rot. Bonds7

About N-(3-methylbutyl)-4-[1-methyl-3-(pyrrolidine-1-carbonyl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-5-yl]-4-oxobutanamide

N-(3-methylbutyl)-4-[1-methyl-3-(pyrrolidine-1-carbonyl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-5-yl]-4-oxobutanamide (PubChem CID 53017958) has the molecular formula C21H33N5O3 and a molecular weight of 403.53 g/mol. Its IUPAC name is N-(3-methylbutyl)-4-[1-methyl-3-(pyrrolidine-1-carbonyl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-5-yl]-4-oxobutanamide.

Molecular Properties

Compound NameN-(3-methylbutyl)-4-[1-methyl-3-(pyrrolidine-1-carbonyl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-5-yl]-4-oxobutanamide
PubChem CID53017958
Molecular FormulaC21H33N5O3
Molecular Weight403.53 g/mol
Exact Mass403.26
IUPAC NameN-(3-methylbutyl)-4-[1-methyl-3-(pyrrolidine-1-carbonyl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-5-yl]-4-oxobutanamide
SMILESCC(C)CCNC(=O)CCC(=O)N1CCc2c(c(C(=O)N3CCCC3)nn2C)C1
InChIInChI=1S/C21H33N5O3/c1-15(2)8-10-22-18(27)6-7-19(28)26-13-9-17-16(14-26)20(23-24(17)3)21(29)25-11-4-5-12-25/h15H,4-14H2,1-3H3,(H,22,27)
InChIKeyGJVPPVSNFYQXIQ-UHFFFAOYSA-N
XLogP1.48
TPSA87.54 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500403.53
LogP ≤ 51.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-(3-methylbutyl)-4-[1-methyl-3-(pyrrolidine-1-carbonyl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-5-yl]-4-oxobutanamide?
The IUPAC name of N-(3-methylbutyl)-4-[1-methyl-3-(pyrrolidine-1-carbonyl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-5-yl]-4-oxobutanamide (CID 53017958) is N-(3-methylbutyl)-4-[1-methyl-3-(pyrrolidine-1-carbonyl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-5-yl]-4-oxobutanamide.
What is the SMILES notation for N-(3-methylbutyl)-4-[1-methyl-3-(pyrrolidine-1-carbonyl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-5-yl]-4-oxobutanamide?
The canonical SMILES for N-(3-methylbutyl)-4-[1-methyl-3-(pyrrolidine-1-carbonyl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-5-yl]-4-oxobutanamide is CC(C)CCNC(=O)CCC(=O)N1CCc2c(c(C(=O)N3CCCC3)nn2C)C1.
What is the InChIKey of N-(3-methylbutyl)-4-[1-methyl-3-(pyrrolidine-1-carbonyl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-5-yl]-4-oxobutanamide?
The InChIKey is GJVPPVSNFYQXIQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H33N5O3/c1-15(2)8-10-22-18(27)6-7-19(28)26-13-9-17-16(14-26)20(23-24(17)3)21(29)25-11-4-5-12-25/h15H,4-14H2,1-3H3,(H,22,27).
What are the key properties of N-(3-methylbutyl)-4-[1-methyl-3-(pyrrolidine-1-carbonyl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-5-yl]-4-oxobutanamide?
N-(3-methylbutyl)-4-[1-methyl-3-(pyrrolidine-1-carbonyl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-5-yl]-4-oxobutanamide has a molecular weight of 403.53 g/mol, XLogP of 1.48, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-methylbutyl)-4-[1-methyl-3-(pyrrolidine-1-carbonyl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-5-yl]-4-oxobutanamide is sourced from PubChem (CID 53017958), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).