N-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylmethyl)-5-(3-fluorophenyl)-1H-pyrazole-4-carboxamide

C20H18FN3O3 — CID 70775866

IUPACN-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylmethyl)-5-(3-fluorophenyl)-1H-pyrazole-4-carboxamide
SMILESO=C(NCc1ccc2c(c1)OCCCO2)c1cn[nH]c1-c1cccc(F)c1
InChIInChI=1S/C20H18FN3O3/c21-15-4-1-3-14(10-15)19-16(12-23-24-19)20(25)22-11-13-5-6-17-18(9-13)27-8-2-7-26-17/h1,3-6,9-10,12H,2,7-8,11H2,(H,22,25)(H,23,24)
InChIKeyGNMHFRCHGIJDOH-UHFFFAOYSA-N
MW367.38 g/mol
LogP3.31
Rot. Bonds4

About N-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylmethyl)-5-(3-fluorophenyl)-1H-pyrazole-4-carboxamide

N-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylmethyl)-5-(3-fluorophenyl)-1H-pyrazole-4-carboxamide (PubChem CID 70775866) has the molecular formula C20H18FN3O3 and a molecular weight of 367.38 g/mol. Its IUPAC name is N-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylmethyl)-5-(3-fluorophenyl)-1H-pyrazole-4-carboxamide.

Molecular Properties

Compound NameN-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylmethyl)-5-(3-fluorophenyl)-1H-pyrazole-4-carboxamide
PubChem CID70775866
Molecular FormulaC20H18FN3O3
Molecular Weight367.38 g/mol
Exact Mass367.13
IUPAC NameN-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylmethyl)-5-(3-fluorophenyl)-1H-pyrazole-4-carboxamide
SMILESO=C(NCc1ccc2c(c1)OCCCO2)c1cn[nH]c1-c1cccc(F)c1
InChIInChI=1S/C20H18FN3O3/c21-15-4-1-3-14(10-15)19-16(12-23-24-19)20(25)22-11-13-5-6-17-18(9-13)27-8-2-7-26-17/h1,3-6,9-10,12H,2,7-8,11H2,(H,22,25)(H,23,24)
InChIKeyGNMHFRCHGIJDOH-UHFFFAOYSA-N
XLogP3.31
TPSA76.24 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500367.38
LogP ≤ 53.31
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze N-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylmethyl)-5-(3-fluorophenyl)-1H-pyrazole-4-carboxamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

N-(1,3-benzodioxol-5-ylmethyl)-5-(2,3-dihydro-1,4-benzodioxin-6-yl)-1H-pyrazole-4-carboxamide
CID 17438402
5-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-[[4-(trifluoromethyl)phenyl]methyl]-1H-pyrazole-4-carboxamide
CID 41430533
N-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-1H-indazole-7-carboxamide
CID 46551555
3-fluoro-N-[[4-[4-(morpholine-4-carbonyl)-1H-pyrazol-5-yl]phenyl]methyl]benzamide
CID 92568482
5-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-[(6-morpholin-4-yl-3-pyridinyl)methyl]-1H-pyrazole-4-carboxamide
CID 16602352
5-(4-ethylphenyl)-N-[(4-fluorophenyl)methyl]-1H-pyrazole-4-carboxamide
CID 53490374
N-[(3-chloro-4-fluorophenyl)methyl]-5-(4-chlorophenyl)-1H-pyrazole-4-carboxamide
CID 71824661
5-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-1H-pyrazole-4-carboxylic acid
CID 28948711
5-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-[(2-methoxyphenyl)methyl]-1H-pyrazole-4-carboxamide
CID 26022060
N-(1,3-benzodioxol-5-ylmethyl)-5-(3-fluorophenyl)-3-methyl-1,2-oxazole-4-carboxamide
CID 46096840
5-(3-chlorophenyl)-N-(2,3-dihydro-1,4-benzodioxin-5-ylmethyl)-1H-pyrazole-4-carboxamide
CID 166233960
5-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-prop-2-ynyl-1H-pyrazole-4-carboxamide
CID 24633339

Frequently Asked Questions

What is the IUPAC name of N-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylmethyl)-5-(3-fluorophenyl)-1H-pyrazole-4-carboxamide?
The IUPAC name of N-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylmethyl)-5-(3-fluorophenyl)-1H-pyrazole-4-carboxamide (CID 70775866) is N-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylmethyl)-5-(3-fluorophenyl)-1H-pyrazole-4-carboxamide.
What is the SMILES notation for N-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylmethyl)-5-(3-fluorophenyl)-1H-pyrazole-4-carboxamide?
The canonical SMILES for N-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylmethyl)-5-(3-fluorophenyl)-1H-pyrazole-4-carboxamide is O=C(NCc1ccc2c(c1)OCCCO2)c1cn[nH]c1-c1cccc(F)c1.
What is the InChIKey of N-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylmethyl)-5-(3-fluorophenyl)-1H-pyrazole-4-carboxamide?
The InChIKey is GNMHFRCHGIJDOH-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H18FN3O3/c21-15-4-1-3-14(10-15)19-16(12-23-24-19)20(25)22-11-13-5-6-17-18(9-13)27-8-2-7-26-17/h1,3-6,9-10,12H,2,7-8,11H2,(H,22,25)(H,23,24).
What are the key properties of N-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylmethyl)-5-(3-fluorophenyl)-1H-pyrazole-4-carboxamide?
N-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylmethyl)-5-(3-fluorophenyl)-1H-pyrazole-4-carboxamide has a molecular weight of 367.38 g/mol, XLogP of 3.31, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylmethyl)-5-(3-fluorophenyl)-1H-pyrazole-4-carboxamide is sourced from PubChem (CID 70775866), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).