N-[3-(methylamino)propyl]-1-propyl-5-(2-pyridin-4-ylethylamino)-4,5,6,7-tetrahydroindazole-3-carboxamide

C22H34N6O — CID 146641575

IUPACN-[3-(methylamino)propyl]-1-propyl-5-(2-pyridin-4-ylethylamino)-4,5,6,7-tetrahydroindazole-3-carboxamide
SMILESCCCn1nc(C(=O)NCCCNC)c2c1CCC(NCCc1ccncc1)C2
InChIInChI=1S/C22H34N6O/c1-3-15-28-20-6-5-18(25-14-9-17-7-12-24-13-8-17)16-19(20)21(27-28)22(29)26-11-4-10-23-2/h7-8,12-13,18,23,25H,3-6,9-11,14-16H2,1-2H3,(H,26,29)
InChIKeyCKHKPBYACDEUBW-UHFFFAOYSA-N
MW398.56 g/mol
LogP1.72
Rot. Bonds11

About N-[3-(methylamino)propyl]-1-propyl-5-(2-pyridin-4-ylethylamino)-4,5,6,7-tetrahydroindazole-3-carboxamide

N-[3-(methylamino)propyl]-1-propyl-5-(2-pyridin-4-ylethylamino)-4,5,6,7-tetrahydroindazole-3-carboxamide (PubChem CID 146641575) has the molecular formula C22H34N6O and a molecular weight of 398.56 g/mol. Its IUPAC name is N-[3-(methylamino)propyl]-1-propyl-5-(2-pyridin-4-ylethylamino)-4,5,6,7-tetrahydroindazole-3-carboxamide.

Molecular Properties

Compound NameN-[3-(methylamino)propyl]-1-propyl-5-(2-pyridin-4-ylethylamino)-4,5,6,7-tetrahydroindazole-3-carboxamide
PubChem CID146641575
Molecular FormulaC22H34N6O
Molecular Weight398.56 g/mol
Exact Mass398.28
IUPAC NameN-[3-(methylamino)propyl]-1-propyl-5-(2-pyridin-4-ylethylamino)-4,5,6,7-tetrahydroindazole-3-carboxamide
SMILESCCCn1nc(C(=O)NCCCNC)c2c1CCC(NCCc1ccncc1)C2
InChIInChI=1S/C22H34N6O/c1-3-15-28-20-6-5-18(25-14-9-17-7-12-24-13-8-17)16-19(20)21(27-28)22(29)26-11-4-10-23-2/h7-8,12-13,18,23,25H,3-6,9-11,14-16H2,1-2H3,(H,26,29)
InChIKeyCKHKPBYACDEUBW-UHFFFAOYSA-N
XLogP1.72
TPSA83.87 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.56
LogP ≤ 51.72
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-[3-(methylamino)propyl]-1-propyl-5-(2-pyridin-4-ylethylamino)-4,5,6,7-tetrahydroindazole-3-carboxamide?
The IUPAC name of N-[3-(methylamino)propyl]-1-propyl-5-(2-pyridin-4-ylethylamino)-4,5,6,7-tetrahydroindazole-3-carboxamide (CID 146641575) is N-[3-(methylamino)propyl]-1-propyl-5-(2-pyridin-4-ylethylamino)-4,5,6,7-tetrahydroindazole-3-carboxamide.
What is the SMILES notation for N-[3-(methylamino)propyl]-1-propyl-5-(2-pyridin-4-ylethylamino)-4,5,6,7-tetrahydroindazole-3-carboxamide?
The canonical SMILES for N-[3-(methylamino)propyl]-1-propyl-5-(2-pyridin-4-ylethylamino)-4,5,6,7-tetrahydroindazole-3-carboxamide is CCCn1nc(C(=O)NCCCNC)c2c1CCC(NCCc1ccncc1)C2.
What is the InChIKey of N-[3-(methylamino)propyl]-1-propyl-5-(2-pyridin-4-ylethylamino)-4,5,6,7-tetrahydroindazole-3-carboxamide?
The InChIKey is CKHKPBYACDEUBW-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H34N6O/c1-3-15-28-20-6-5-18(25-14-9-17-7-12-24-13-8-17)16-19(20)21(27-28)22(29)26-11-4-10-23-2/h7-8,12-13,18,23,25H,3-6,9-11,14-16H2,1-2H3,(H,26,29).
What are the key properties of N-[3-(methylamino)propyl]-1-propyl-5-(2-pyridin-4-ylethylamino)-4,5,6,7-tetrahydroindazole-3-carboxamide?
N-[3-(methylamino)propyl]-1-propyl-5-(2-pyridin-4-ylethylamino)-4,5,6,7-tetrahydroindazole-3-carboxamide has a molecular weight of 398.56 g/mol, XLogP of 1.72, 11 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-(methylamino)propyl]-1-propyl-5-(2-pyridin-4-ylethylamino)-4,5,6,7-tetrahydroindazole-3-carboxamide is sourced from PubChem (CID 146641575), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).