5-chloro-N-[2-(1,3,5-trimethylpyrazol-4-yl)ethyl]-2,3-dihydro-1,4-benzodioxine-7-carboxamide

C17H20ClN3O3 — CID 86930030

IUPAC5-chloro-N-[2-(1,3,5-trimethylpyrazol-4-yl)ethyl]-2,3-dihydro-1,4-benzodioxine-7-carboxamide
SMILESCc1nn(C)c(C)c1CCNC(=O)c1cc(Cl)c2c(c1)OCCO2
InChIInChI=1S/C17H20ClN3O3/c1-10-13(11(2)21(3)20-10)4-5-19-17(22)12-8-14(18)16-15(9-12)23-6-7-24-16/h8-9H,4-7H2,1-3H3,(H,19,22)
InChIKeyULIXKEYDPOGZLQ-UHFFFAOYSA-N
MW349.82 g/mol
LogP2.43
Rot. Bonds4

About 5-chloro-N-[2-(1,3,5-trimethylpyrazol-4-yl)ethyl]-2,3-dihydro-1,4-benzodioxine-7-carboxamide

5-chloro-N-[2-(1,3,5-trimethylpyrazol-4-yl)ethyl]-2,3-dihydro-1,4-benzodioxine-7-carboxamide (PubChem CID 86930030) has the molecular formula C17H20ClN3O3 and a molecular weight of 349.82 g/mol. Its IUPAC name is 5-chloro-N-[2-(1,3,5-trimethylpyrazol-4-yl)ethyl]-2,3-dihydro-1,4-benzodioxine-7-carboxamide.

Molecular Properties

Compound Name5-chloro-N-[2-(1,3,5-trimethylpyrazol-4-yl)ethyl]-2,3-dihydro-1,4-benzodioxine-7-carboxamide
PubChem CID86930030
Molecular FormulaC17H20ClN3O3
Molecular Weight349.82 g/mol
Exact Mass349.12
IUPAC Name5-chloro-N-[2-(1,3,5-trimethylpyrazol-4-yl)ethyl]-2,3-dihydro-1,4-benzodioxine-7-carboxamide
SMILESCc1nn(C)c(C)c1CCNC(=O)c1cc(Cl)c2c(c1)OCCO2
InChIInChI=1S/C17H20ClN3O3/c1-10-13(11(2)21(3)20-10)4-5-19-17(22)12-8-14(18)16-15(9-12)23-6-7-24-16/h8-9H,4-7H2,1-3H3,(H,19,22)
InChIKeyULIXKEYDPOGZLQ-UHFFFAOYSA-N
XLogP2.43
TPSA65.38 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.82
LogP ≤ 52.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

2-(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)-N-[2-(1,3,5-trimethylpyrazol-4-yl)ethyl]acetamide
CID 46976241
3,5-dimethoxy-N-[2-(1,3,5-trimethylpyrazol-4-yl)ethyl]benzamide
CID 86768030
1-[(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)methyl]-2-methyl-3-[(1,3,5-trimethylpyrazol-4-yl)methyl]guanidine
CID 111952613
2-chloro-N-[2-(1,3,5-trimethylpyrazol-4-yl)ethyl]benzamide
CID 86768025
5-chloro-N-[3-(2,6-dimethylmorpholin-4-yl)propyl]-2,3-dihydro-1,4-benzodioxine-7-carboxamide
CID 55631610
5-chloro-N-(3-hydroxypentyl)-2,3-dihydro-1,4-benzodioxine-7-carboxamide
CID 115703757
6-chloro-N-(2-methoxyethyl)-3,4-dihydro-2H-1,5-benzodioxepine-8-carboxamide
CID 29198594
5-chloro-N,N-diethyl-2,3-dihydro-1,4-benzodioxine-7-carboxamide
CID 60651938
2,5-dichloro-N-[2-(1,3,5-trimethylpyrazol-4-yl)ethyl]thiophene-3-carboxamide
CID 86930029
2,5-dimethyl-N-[2-(1,3,5-trimethylpyrazol-4-yl)ethyl]pyrazole-3-carboxamide
CID 87025021
3-methyl-N-[2-(1,3,5-trimethylpyrazol-4-yl)ethyl]-1,2-oxazole-5-carboxamide
CID 86930017
1-methyl-N-[2-(1,3,5-trimethylpyrazol-4-yl)ethyl]indole-6-carboxamide
CID 112530174

Frequently Asked Questions

What is the IUPAC name of 5-chloro-N-[2-(1,3,5-trimethylpyrazol-4-yl)ethyl]-2,3-dihydro-1,4-benzodioxine-7-carboxamide?
The IUPAC name of 5-chloro-N-[2-(1,3,5-trimethylpyrazol-4-yl)ethyl]-2,3-dihydro-1,4-benzodioxine-7-carboxamide (CID 86930030) is 5-chloro-N-[2-(1,3,5-trimethylpyrazol-4-yl)ethyl]-2,3-dihydro-1,4-benzodioxine-7-carboxamide.
What is the SMILES notation for 5-chloro-N-[2-(1,3,5-trimethylpyrazol-4-yl)ethyl]-2,3-dihydro-1,4-benzodioxine-7-carboxamide?
The canonical SMILES for 5-chloro-N-[2-(1,3,5-trimethylpyrazol-4-yl)ethyl]-2,3-dihydro-1,4-benzodioxine-7-carboxamide is Cc1nn(C)c(C)c1CCNC(=O)c1cc(Cl)c2c(c1)OCCO2.
What is the InChIKey of 5-chloro-N-[2-(1,3,5-trimethylpyrazol-4-yl)ethyl]-2,3-dihydro-1,4-benzodioxine-7-carboxamide?
The InChIKey is ULIXKEYDPOGZLQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H20ClN3O3/c1-10-13(11(2)21(3)20-10)4-5-19-17(22)12-8-14(18)16-15(9-12)23-6-7-24-16/h8-9H,4-7H2,1-3H3,(H,19,22).
What are the key properties of 5-chloro-N-[2-(1,3,5-trimethylpyrazol-4-yl)ethyl]-2,3-dihydro-1,4-benzodioxine-7-carboxamide?
5-chloro-N-[2-(1,3,5-trimethylpyrazol-4-yl)ethyl]-2,3-dihydro-1,4-benzodioxine-7-carboxamide has a molecular weight of 349.82 g/mol, XLogP of 2.43, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chloro-N-[2-(1,3,5-trimethylpyrazol-4-yl)ethyl]-2,3-dihydro-1,4-benzodioxine-7-carboxamide is sourced from PubChem (CID 86930030), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).