N-benzyl-N-methyl-1-propyl-5-(3-pyridin-4-ylpropyl)-4,5,6,7-tetrahydroindazole-3-carboxamide

C27H34N4O — CID 159739256

IUPACN-benzyl-N-methyl-1-propyl-5-(3-pyridin-4-ylpropyl)-4,5,6,7-tetrahydroindazole-3-carboxamide
SMILESCCCn1nc(C(=O)N(C)Cc2ccccc2)c2c1CCC(CCCc1ccncc1)C2
InChIInChI=1S/C27H34N4O/c1-3-18-31-25-13-12-22(11-7-10-21-14-16-28-17-15-21)19-24(25)26(29-31)27(32)30(2)20-23-8-5-4-6-9-23/h4-6,8-9,14-17,22H,3,7,10-13,18-20H2,1-2H3
InChIKeyPMQXBMRMPAVTCL-UHFFFAOYSA-N
MW430.60 g/mol
LogP5.09
Rot. Bonds9

About N-benzyl-N-methyl-1-propyl-5-(3-pyridin-4-ylpropyl)-4,5,6,7-tetrahydroindazole-3-carboxamide

N-benzyl-N-methyl-1-propyl-5-(3-pyridin-4-ylpropyl)-4,5,6,7-tetrahydroindazole-3-carboxamide (PubChem CID 159739256) has the molecular formula C27H34N4O and a molecular weight of 430.60 g/mol. Its IUPAC name is N-benzyl-N-methyl-1-propyl-5-(3-pyridin-4-ylpropyl)-4,5,6,7-tetrahydroindazole-3-carboxamide.

Molecular Properties

Compound NameN-benzyl-N-methyl-1-propyl-5-(3-pyridin-4-ylpropyl)-4,5,6,7-tetrahydroindazole-3-carboxamide
PubChem CID159739256
Molecular FormulaC27H34N4O
Molecular Weight430.60 g/mol
Exact Mass430.27
IUPAC NameN-benzyl-N-methyl-1-propyl-5-(3-pyridin-4-ylpropyl)-4,5,6,7-tetrahydroindazole-3-carboxamide
SMILESCCCn1nc(C(=O)N(C)Cc2ccccc2)c2c1CCC(CCCc1ccncc1)C2
InChIInChI=1S/C27H34N4O/c1-3-18-31-25-13-12-22(11-7-10-21-14-16-28-17-15-21)19-24(25)26(29-31)27(32)30(2)20-23-8-5-4-6-9-23/h4-6,8-9,14-17,22H,3,7,10-13,18-20H2,1-2H3
InChIKeyPMQXBMRMPAVTCL-UHFFFAOYSA-N
XLogP5.09
TPSA51.02 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500430.60
LogP ≤ 55.09
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-benzyl-N-methyl-1-propyl-5-(3-pyridin-4-ylpropyl)-4,5,6,7-tetrahydroindazole-3-carboxamide?
The IUPAC name of N-benzyl-N-methyl-1-propyl-5-(3-pyridin-4-ylpropyl)-4,5,6,7-tetrahydroindazole-3-carboxamide (CID 159739256) is N-benzyl-N-methyl-1-propyl-5-(3-pyridin-4-ylpropyl)-4,5,6,7-tetrahydroindazole-3-carboxamide.
What is the SMILES notation for N-benzyl-N-methyl-1-propyl-5-(3-pyridin-4-ylpropyl)-4,5,6,7-tetrahydroindazole-3-carboxamide?
The canonical SMILES for N-benzyl-N-methyl-1-propyl-5-(3-pyridin-4-ylpropyl)-4,5,6,7-tetrahydroindazole-3-carboxamide is CCCn1nc(C(=O)N(C)Cc2ccccc2)c2c1CCC(CCCc1ccncc1)C2.
What is the InChIKey of N-benzyl-N-methyl-1-propyl-5-(3-pyridin-4-ylpropyl)-4,5,6,7-tetrahydroindazole-3-carboxamide?
The InChIKey is PMQXBMRMPAVTCL-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H34N4O/c1-3-18-31-25-13-12-22(11-7-10-21-14-16-28-17-15-21)19-24(25)26(29-31)27(32)30(2)20-23-8-5-4-6-9-23/h4-6,8-9,14-17,22H,3,7,10-13,18-20H2,1-2H3.
What are the key properties of N-benzyl-N-methyl-1-propyl-5-(3-pyridin-4-ylpropyl)-4,5,6,7-tetrahydroindazole-3-carboxamide?
N-benzyl-N-methyl-1-propyl-5-(3-pyridin-4-ylpropyl)-4,5,6,7-tetrahydroindazole-3-carboxamide has a molecular weight of 430.60 g/mol, XLogP of 5.09, 9 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-benzyl-N-methyl-1-propyl-5-(3-pyridin-4-ylpropyl)-4,5,6,7-tetrahydroindazole-3-carboxamide is sourced from PubChem (CID 159739256), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).