N,N-dimethyl-5-[methyl(naphthalen-1-ylmethyl)amino]-1-prop-2-enyl-4,5,6,7-tetrahydroindazole-3-carboxamide

C25H30N4O — CID 45164814

IUPACN,N-dimethyl-5-[methyl(naphthalen-1-ylmethyl)amino]-1-prop-2-enyl-4,5,6,7-tetrahydroindazole-3-carboxamide
SMILESC=CCn1nc(C(=O)N(C)C)c2c1CCC(N(C)Cc1cccc3ccccc13)C2
InChIInChI=1S/C25H30N4O/c1-5-15-29-23-14-13-20(16-22(23)24(26-29)25(30)27(2)3)28(4)17-19-11-8-10-18-9-6-7-12-21(18)19/h5-12,20H,1,13-17H2,2-4H3
InChIKeyNXHIKQOXDSTLKF-UHFFFAOYSA-N
MW402.54 g/mol
LogP3.91
Rot. Bonds6

About N,N-dimethyl-5-[methyl(naphthalen-1-ylmethyl)amino]-1-prop-2-enyl-4,5,6,7-tetrahydroindazole-3-carboxamide

N,N-dimethyl-5-[methyl(naphthalen-1-ylmethyl)amino]-1-prop-2-enyl-4,5,6,7-tetrahydroindazole-3-carboxamide (PubChem CID 45164814) has the molecular formula C25H30N4O and a molecular weight of 402.54 g/mol. Its IUPAC name is N,N-dimethyl-5-[methyl(naphthalen-1-ylmethyl)amino]-1-prop-2-enyl-4,5,6,7-tetrahydroindazole-3-carboxamide.

Molecular Properties

Compound NameN,N-dimethyl-5-[methyl(naphthalen-1-ylmethyl)amino]-1-prop-2-enyl-4,5,6,7-tetrahydroindazole-3-carboxamide
PubChem CID45164814
Molecular FormulaC25H30N4O
Molecular Weight402.54 g/mol
Exact Mass402.24
IUPAC NameN,N-dimethyl-5-[methyl(naphthalen-1-ylmethyl)amino]-1-prop-2-enyl-4,5,6,7-tetrahydroindazole-3-carboxamide
SMILESC=CCn1nc(C(=O)N(C)C)c2c1CCC(N(C)Cc1cccc3ccccc13)C2
InChIInChI=1S/C25H30N4O/c1-5-15-29-23-14-13-20(16-22(23)24(26-29)25(30)27(2)3)28(4)17-19-11-8-10-18-9-6-7-12-21(18)19/h5-12,20H,1,13-17H2,2-4H3
InChIKeyNXHIKQOXDSTLKF-UHFFFAOYSA-N
XLogP3.91
TPSA41.37 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.54
LogP ≤ 53.91
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N,N-dimethyl-5-[methyl(naphthalen-1-ylmethyl)amino]-1-prop-2-enyl-4,5,6,7-tetrahydroindazole-3-carboxamide?
The IUPAC name of N,N-dimethyl-5-[methyl(naphthalen-1-ylmethyl)amino]-1-prop-2-enyl-4,5,6,7-tetrahydroindazole-3-carboxamide (CID 45164814) is N,N-dimethyl-5-[methyl(naphthalen-1-ylmethyl)amino]-1-prop-2-enyl-4,5,6,7-tetrahydroindazole-3-carboxamide.
What is the SMILES notation for N,N-dimethyl-5-[methyl(naphthalen-1-ylmethyl)amino]-1-prop-2-enyl-4,5,6,7-tetrahydroindazole-3-carboxamide?
The canonical SMILES for N,N-dimethyl-5-[methyl(naphthalen-1-ylmethyl)amino]-1-prop-2-enyl-4,5,6,7-tetrahydroindazole-3-carboxamide is C=CCn1nc(C(=O)N(C)C)c2c1CCC(N(C)Cc1cccc3ccccc13)C2.
What is the InChIKey of N,N-dimethyl-5-[methyl(naphthalen-1-ylmethyl)amino]-1-prop-2-enyl-4,5,6,7-tetrahydroindazole-3-carboxamide?
The InChIKey is NXHIKQOXDSTLKF-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H30N4O/c1-5-15-29-23-14-13-20(16-22(23)24(26-29)25(30)27(2)3)28(4)17-19-11-8-10-18-9-6-7-12-21(18)19/h5-12,20H,1,13-17H2,2-4H3.
What are the key properties of N,N-dimethyl-5-[methyl(naphthalen-1-ylmethyl)amino]-1-prop-2-enyl-4,5,6,7-tetrahydroindazole-3-carboxamide?
N,N-dimethyl-5-[methyl(naphthalen-1-ylmethyl)amino]-1-prop-2-enyl-4,5,6,7-tetrahydroindazole-3-carboxamide has a molecular weight of 402.54 g/mol, XLogP of 3.91, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N,N-dimethyl-5-[methyl(naphthalen-1-ylmethyl)amino]-1-prop-2-enyl-4,5,6,7-tetrahydroindazole-3-carboxamide is sourced from PubChem (CID 45164814), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).