N-(2-tert-butyl-5-methylpyrazol-3-yl)-3-chloro-5-ethoxy-4-propoxybenzamide

C20H28ClN3O3 — CID 55726082

IUPACN-(2-tert-butyl-5-methylpyrazol-3-yl)-3-chloro-5-ethoxy-4-propoxybenzamide
SMILESCCCOc1c(Cl)cc(C(=O)Nc2cc(C)nn2C(C)(C)C)cc1OCC
InChIInChI=1S/C20H28ClN3O3/c1-7-9-27-18-15(21)11-14(12-16(18)26-8-2)19(25)22-17-10-13(3)23-24(17)20(4,5)6/h10-12H,7-9H2,1-6H3,(H,22,25)
InChIKeyYXDGNDPOCGMONH-UHFFFAOYSA-N
MW393.92 g/mol
LogP5.04
Rot. Bonds7

About N-(2-tert-butyl-5-methylpyrazol-3-yl)-3-chloro-5-ethoxy-4-propoxybenzamide

N-(2-tert-butyl-5-methylpyrazol-3-yl)-3-chloro-5-ethoxy-4-propoxybenzamide (PubChem CID 55726082) has the molecular formula C20H28ClN3O3 and a molecular weight of 393.92 g/mol. Its IUPAC name is N-(2-tert-butyl-5-methylpyrazol-3-yl)-3-chloro-5-ethoxy-4-propoxybenzamide.

Molecular Properties

Compound NameN-(2-tert-butyl-5-methylpyrazol-3-yl)-3-chloro-5-ethoxy-4-propoxybenzamide
PubChem CID55726082
Molecular FormulaC20H28ClN3O3
Molecular Weight393.92 g/mol
Exact Mass393.18
IUPAC NameN-(2-tert-butyl-5-methylpyrazol-3-yl)-3-chloro-5-ethoxy-4-propoxybenzamide
SMILESCCCOc1c(Cl)cc(C(=O)Nc2cc(C)nn2C(C)(C)C)cc1OCC
InChIInChI=1S/C20H28ClN3O3/c1-7-9-27-18-15(21)11-14(12-16(18)26-8-2)19(25)22-17-10-13(3)23-24(17)20(4,5)6/h10-12H,7-9H2,1-6H3,(H,22,25)
InChIKeyYXDGNDPOCGMONH-UHFFFAOYSA-N
XLogP5.04
TPSA65.38 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500393.92
LogP ≤ 55.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

methyl 2-[(3-chloro-5-ethoxy-4-propoxybenzoyl)amino]-2-methylpropanoate
CID 30875825
3-chloro-N-(5-chloro-2-pyridinyl)-5-ethoxy-4-propoxybenzamide
CID 34135714
4-butoxy-3-chloro-5-ethoxy-N-(4-methyl-1,3-thiazol-2-yl)benzamide
CID 26362510
3-chloro-5-ethoxy-N-[3-(propanoylamino)phenyl]-4-propoxybenzamide
CID 38024353
3-chloro-N-(5-chloro-2,4-dimethoxyphenyl)-5-ethoxy-4-propoxybenzamide
CID 26877166
ethyl N-(2-tert-butyl-5-methylpyrazol-3-yl)carbamate
CID 110470603
3-chloro-N-[2,6-di(propan-2-yl)phenyl]-5-ethoxy-4-propoxybenzamide
CID 18224809
3-chloro-5-ethoxy-N-[4-(2-methoxyethoxy)phenyl]-4-propoxybenzamide
CID 55658078
3-chloro-5-ethoxy-N-(4-ethoxy-3-methoxyphenyl)-4-propoxybenzamide
CID 9102560
3-chloro-N-(3,4-dimethoxyphenyl)-5-ethoxy-4-propoxybenzamide
CID 26694948
N-[(2S)-1-aminopropan-2-yl]-3-chloro-5-ethoxy-4-propoxybenzamide;hydrochloride
CID 120506829
N-(3-amino-2-methylpropyl)-3-chloro-5-ethoxy-4-propoxybenzamide
CID 119996833

Frequently Asked Questions

What is the IUPAC name of N-(2-tert-butyl-5-methylpyrazol-3-yl)-3-chloro-5-ethoxy-4-propoxybenzamide?
The IUPAC name of N-(2-tert-butyl-5-methylpyrazol-3-yl)-3-chloro-5-ethoxy-4-propoxybenzamide (CID 55726082) is N-(2-tert-butyl-5-methylpyrazol-3-yl)-3-chloro-5-ethoxy-4-propoxybenzamide.
What is the SMILES notation for N-(2-tert-butyl-5-methylpyrazol-3-yl)-3-chloro-5-ethoxy-4-propoxybenzamide?
The canonical SMILES for N-(2-tert-butyl-5-methylpyrazol-3-yl)-3-chloro-5-ethoxy-4-propoxybenzamide is CCCOc1c(Cl)cc(C(=O)Nc2cc(C)nn2C(C)(C)C)cc1OCC.
What is the InChIKey of N-(2-tert-butyl-5-methylpyrazol-3-yl)-3-chloro-5-ethoxy-4-propoxybenzamide?
The InChIKey is YXDGNDPOCGMONH-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H28ClN3O3/c1-7-9-27-18-15(21)11-14(12-16(18)26-8-2)19(25)22-17-10-13(3)23-24(17)20(4,5)6/h10-12H,7-9H2,1-6H3,(H,22,25).
What are the key properties of N-(2-tert-butyl-5-methylpyrazol-3-yl)-3-chloro-5-ethoxy-4-propoxybenzamide?
N-(2-tert-butyl-5-methylpyrazol-3-yl)-3-chloro-5-ethoxy-4-propoxybenzamide has a molecular weight of 393.92 g/mol, XLogP of 5.04, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-tert-butyl-5-methylpyrazol-3-yl)-3-chloro-5-ethoxy-4-propoxybenzamide is sourced from PubChem (CID 55726082), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).