(4S)-N-methyl-N-[(2-prop-2-ynoxyphenyl)methyl]-4,5,6,7-tetrahydro-1H-indazole-4-carboxamide

C19H21N3O2 — CID 97224000

IUPAC(4S)-N-methyl-N-[(2-prop-2-ynoxyphenyl)methyl]-4,5,6,7-tetrahydro-1H-indazole-4-carboxamide
SMILESC#CCOc1ccccc1CN(C)C(=O)[C@H]1CCCc2[nH]ncc21
InChIInChI=1S/C19H21N3O2/c1-3-11-24-18-10-5-4-7-14(18)13-22(2)19(23)15-8-6-9-17-16(15)12-20-21-17/h1,4-5,7,10,12,15H,6,8-9,11,13H2,2H3,(H,20,21)/t15-/m0/s1
InChIKeyFYIXNUZGGXHMEO-HNNXBMFYSA-N
MW323.40 g/mol
LogP2.50
Rot. Bonds5

About (4S)-N-methyl-N-[(2-prop-2-ynoxyphenyl)methyl]-4,5,6,7-tetrahydro-1H-indazole-4-carboxamide

(4S)-N-methyl-N-[(2-prop-2-ynoxyphenyl)methyl]-4,5,6,7-tetrahydro-1H-indazole-4-carboxamide (PubChem CID 97224000) has the molecular formula C19H21N3O2 and a molecular weight of 323.40 g/mol. Its IUPAC name is (4S)-N-methyl-N-[(2-prop-2-ynoxyphenyl)methyl]-4,5,6,7-tetrahydro-1H-indazole-4-carboxamide.

Molecular Properties

Compound Name(4S)-N-methyl-N-[(2-prop-2-ynoxyphenyl)methyl]-4,5,6,7-tetrahydro-1H-indazole-4-carboxamide
PubChem CID97224000
Molecular FormulaC19H21N3O2
Molecular Weight323.40 g/mol
Exact Mass323.16
IUPAC Name(4S)-N-methyl-N-[(2-prop-2-ynoxyphenyl)methyl]-4,5,6,7-tetrahydro-1H-indazole-4-carboxamide
SMILESC#CCOc1ccccc1CN(C)C(=O)[C@H]1CCCc2[nH]ncc21
InChIInChI=1S/C19H21N3O2/c1-3-11-24-18-10-5-4-7-14(18)13-22(2)19(23)15-8-6-9-17-16(15)12-20-21-17/h1,4-5,7,10,12,15H,6,8-9,11,13H2,2H3,(H,20,21)/t15-/m0/s1
InChIKeyFYIXNUZGGXHMEO-HNNXBMFYSA-N
XLogP2.50
TPSA58.22 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.40
LogP ≤ 52.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

N-[(1-hydroxycycloheptyl)methyl]-N-methyl-4,5,6,7-tetrahydro-1H-indazole-4-carboxamide
CID 136533598
N-[(2-cyclobutyloxyphenyl)methyl]-4,5,6,7-tetrahydro-1H-indazole-4-carboxamide
CID 126795440
(4S)-N-[(R)-cyclopropyl-(4-fluorophenyl)methyl]-N-methyl-4,5,6,7-tetrahydro-1H-indazole-4-carboxamide
CID 96997674
N-[[2-(5-chloro-2-methylphenoxy)phenyl]methyl]-N-methyl-4,5,6,7-tetrahydro-1H-indazole-5-carboxamide
CID 166322285
N-methyl-N-[[2-(2-methylpropoxy)phenyl]methyl]piperidine-4-carboxamide
CID 50961416
(2R)-N-[(2-ethoxyphenyl)methyl]-N-methylpiperidine-2-carboxamide
CID 103809566
N-[(2-ethoxyphenyl)methyl]-N-methylpyrrolidine-3-carboxamide
CID 63005308
N-[2-(azepan-1-yl)-2-oxoethyl]-N-ethyl-4,5,6,7-tetrahydro-1H-indazole-4-carboxamide
CID 131963475
1-(cyclopropylmethyl)-2-prop-2-ynoxybenzene
CID 162161399
3-amino-N-[(2-ethoxyphenyl)methyl]-N-methylcyclohexane-1-carboxamide;hydrochloride
CID 119738433
N,N-diethyl-4-[(4S)-4,5,6,7-tetrahydro-1H-indazole-4-carbonyl]piperazine-1-carboxamide
CID 97223994
(3S)-N-[(2-methoxyphenyl)methyl]-N-methylpiperidine-3-carboxamide
CID 81128624

Frequently Asked Questions

What is the IUPAC name of (4S)-N-methyl-N-[(2-prop-2-ynoxyphenyl)methyl]-4,5,6,7-tetrahydro-1H-indazole-4-carboxamide?
The IUPAC name of (4S)-N-methyl-N-[(2-prop-2-ynoxyphenyl)methyl]-4,5,6,7-tetrahydro-1H-indazole-4-carboxamide (CID 97224000) is (4S)-N-methyl-N-[(2-prop-2-ynoxyphenyl)methyl]-4,5,6,7-tetrahydro-1H-indazole-4-carboxamide.
What is the SMILES notation for (4S)-N-methyl-N-[(2-prop-2-ynoxyphenyl)methyl]-4,5,6,7-tetrahydro-1H-indazole-4-carboxamide?
The canonical SMILES for (4S)-N-methyl-N-[(2-prop-2-ynoxyphenyl)methyl]-4,5,6,7-tetrahydro-1H-indazole-4-carboxamide is C#CCOc1ccccc1CN(C)C(=O)[C@H]1CCCc2[nH]ncc21.
What is the InChIKey of (4S)-N-methyl-N-[(2-prop-2-ynoxyphenyl)methyl]-4,5,6,7-tetrahydro-1H-indazole-4-carboxamide?
The InChIKey is FYIXNUZGGXHMEO-HNNXBMFYSA-N. The full InChI is InChI=1S/C19H21N3O2/c1-3-11-24-18-10-5-4-7-14(18)13-22(2)19(23)15-8-6-9-17-16(15)12-20-21-17/h1,4-5,7,10,12,15H,6,8-9,11,13H2,2H3,(H,20,21)/t15-/m0/s1.
What are the key properties of (4S)-N-methyl-N-[(2-prop-2-ynoxyphenyl)methyl]-4,5,6,7-tetrahydro-1H-indazole-4-carboxamide?
(4S)-N-methyl-N-[(2-prop-2-ynoxyphenyl)methyl]-4,5,6,7-tetrahydro-1H-indazole-4-carboxamide has a molecular weight of 323.40 g/mol, XLogP of 2.50, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (4S)-N-methyl-N-[(2-prop-2-ynoxyphenyl)methyl]-4,5,6,7-tetrahydro-1H-indazole-4-carboxamide is sourced from PubChem (CID 97224000), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).