N-[5-(3-amino-4-cyano-1H-pyrazol-5-yl)pentyl]-4-chloro-2-(2-oxopyrrolidin-1-yl)benzamide

C20H23ClN6O2 — CID 8889404

IUPACN-[5-(3-amino-4-cyano-1H-pyrazol-5-yl)pentyl]-4-chloro-2-(2-oxopyrrolidin-1-yl)benzamide
SMILESN#Cc1c(N)n[nH]c1CCCCCNC(=O)c1ccc(Cl)cc1N1CCCC1=O
InChIInChI=1S/C20H23ClN6O2/c21-13-7-8-14(17(11-13)27-10-4-6-18(27)28)20(29)24-9-3-1-2-5-16-15(12-22)19(23)26-25-16/h7-8,11H,1-6,9-10H2,(H,24,29)(H3,23,25,26)
InChIKeyJSCMAERPPYMLHM-UHFFFAOYSA-N
MW414.90 g/mol
LogP2.79
Rot. Bonds8

About N-[5-(3-amino-4-cyano-1H-pyrazol-5-yl)pentyl]-4-chloro-2-(2-oxopyrrolidin-1-yl)benzamide

N-[5-(3-amino-4-cyano-1H-pyrazol-5-yl)pentyl]-4-chloro-2-(2-oxopyrrolidin-1-yl)benzamide (PubChem CID 8889404) has the molecular formula C20H23ClN6O2 and a molecular weight of 414.90 g/mol. Its IUPAC name is N-[5-(3-amino-4-cyano-1H-pyrazol-5-yl)pentyl]-4-chloro-2-(2-oxopyrrolidin-1-yl)benzamide.

Molecular Properties

Compound NameN-[5-(3-amino-4-cyano-1H-pyrazol-5-yl)pentyl]-4-chloro-2-(2-oxopyrrolidin-1-yl)benzamide
PubChem CID8889404
Molecular FormulaC20H23ClN6O2
Molecular Weight414.90 g/mol
Exact Mass414.16
IUPAC NameN-[5-(3-amino-4-cyano-1H-pyrazol-5-yl)pentyl]-4-chloro-2-(2-oxopyrrolidin-1-yl)benzamide
SMILESN#Cc1c(N)n[nH]c1CCCCCNC(=O)c1ccc(Cl)cc1N1CCCC1=O
InChIInChI=1S/C20H23ClN6O2/c21-13-7-8-14(17(11-13)27-10-4-6-18(27)28)20(29)24-9-3-1-2-5-16-15(12-22)19(23)26-25-16/h7-8,11H,1-6,9-10H2,(H,24,29)(H3,23,25,26)
InChIKeyJSCMAERPPYMLHM-UHFFFAOYSA-N
XLogP2.79
TPSA127.90 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.90
LogP ≤ 52.79
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

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4-chloro-2-(2-oxopyrrolidin-1-yl)-N-piperidin-1-ylbenzamide
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Frequently Asked Questions

What is the IUPAC name of N-[5-(3-amino-4-cyano-1H-pyrazol-5-yl)pentyl]-4-chloro-2-(2-oxopyrrolidin-1-yl)benzamide?
The IUPAC name of N-[5-(3-amino-4-cyano-1H-pyrazol-5-yl)pentyl]-4-chloro-2-(2-oxopyrrolidin-1-yl)benzamide (CID 8889404) is N-[5-(3-amino-4-cyano-1H-pyrazol-5-yl)pentyl]-4-chloro-2-(2-oxopyrrolidin-1-yl)benzamide.
What is the SMILES notation for N-[5-(3-amino-4-cyano-1H-pyrazol-5-yl)pentyl]-4-chloro-2-(2-oxopyrrolidin-1-yl)benzamide?
The canonical SMILES for N-[5-(3-amino-4-cyano-1H-pyrazol-5-yl)pentyl]-4-chloro-2-(2-oxopyrrolidin-1-yl)benzamide is N#Cc1c(N)n[nH]c1CCCCCNC(=O)c1ccc(Cl)cc1N1CCCC1=O.
What is the InChIKey of N-[5-(3-amino-4-cyano-1H-pyrazol-5-yl)pentyl]-4-chloro-2-(2-oxopyrrolidin-1-yl)benzamide?
The InChIKey is JSCMAERPPYMLHM-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H23ClN6O2/c21-13-7-8-14(17(11-13)27-10-4-6-18(27)28)20(29)24-9-3-1-2-5-16-15(12-22)19(23)26-25-16/h7-8,11H,1-6,9-10H2,(H,24,29)(H3,23,25,26).
What are the key properties of N-[5-(3-amino-4-cyano-1H-pyrazol-5-yl)pentyl]-4-chloro-2-(2-oxopyrrolidin-1-yl)benzamide?
N-[5-(3-amino-4-cyano-1H-pyrazol-5-yl)pentyl]-4-chloro-2-(2-oxopyrrolidin-1-yl)benzamide has a molecular weight of 414.90 g/mol, XLogP of 2.79, 8 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[5-(3-amino-4-cyano-1H-pyrazol-5-yl)pentyl]-4-chloro-2-(2-oxopyrrolidin-1-yl)benzamide is sourced from PubChem (CID 8889404), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).