N-(1,3-benzodioxol-5-ylmethyl)-4-chloro-1-ethylpyrazole-3-carboxamide

C14H14ClN3O3 — CID 35763960

IUPACN-(1,3-benzodioxol-5-ylmethyl)-4-chloro-1-ethylpyrazole-3-carboxamide
SMILESCCn1cc(Cl)c(C(=O)NCc2ccc3c(c2)OCO3)n1
InChIInChI=1S/C14H14ClN3O3/c1-2-18-7-10(15)13(17-18)14(19)16-6-9-3-4-11-12(5-9)21-8-20-11/h3-5,7H,2,6,8H2,1H3,(H,16,19)
InChIKeyNLERHDWDIBJWJZ-UHFFFAOYSA-N
MW307.74 g/mol
LogP2.22
Rot. Bonds4

About N-(1,3-benzodioxol-5-ylmethyl)-4-chloro-1-ethylpyrazole-3-carboxamide

N-(1,3-benzodioxol-5-ylmethyl)-4-chloro-1-ethylpyrazole-3-carboxamide (PubChem CID 35763960) has the molecular formula C14H14ClN3O3 and a molecular weight of 307.74 g/mol. Its IUPAC name is N-(1,3-benzodioxol-5-ylmethyl)-4-chloro-1-ethylpyrazole-3-carboxamide.

Molecular Properties

Compound NameN-(1,3-benzodioxol-5-ylmethyl)-4-chloro-1-ethylpyrazole-3-carboxamide
PubChem CID35763960
Molecular FormulaC14H14ClN3O3
Molecular Weight307.74 g/mol
Exact Mass307.07
IUPAC NameN-(1,3-benzodioxol-5-ylmethyl)-4-chloro-1-ethylpyrazole-3-carboxamide
SMILESCCn1cc(Cl)c(C(=O)NCc2ccc3c(c2)OCO3)n1
InChIInChI=1S/C14H14ClN3O3/c1-2-18-7-10(15)13(17-18)14(19)16-6-9-3-4-11-12(5-9)21-8-20-11/h3-5,7H,2,6,8H2,1H3,(H,16,19)
InChIKeyNLERHDWDIBJWJZ-UHFFFAOYSA-N
XLogP2.22
TPSA65.38 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.74
LogP ≤ 52.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

N-(1,3-benzodioxol-5-ylmethyl)-1-ethyl-3-methylpyrazole-4-carboxamide
CID 35763955
4-chloro-N-[(3,4-diethoxyphenyl)methyl]-1-ethylpyrazole-3-carboxamide
CID 19263382
N-(1,3-benzodioxol-5-ylmethyl)-3,4-dichlorobenzamide
CID 776037
N-(1,3-benzodioxol-5-ylmethyl)-4-propylbenzamide
CID 2811298
N-(1,3-benzodioxol-5-ylmethyl)-4-chloro-6-methylpyridine-3-carboxamide
CID 81228237
4-chloro-1-ethyl-N-[(1-methylpyrazol-3-yl)methyl]pyrazole-3-carboxamide
CID 19329156
N-(1,3-benzodioxol-5-ylmethyl)-2,4-dichlorobenzamide
CID 673796
N-(1,3-benzodioxol-5-ylmethyl)-3,5-dichloro-4-methoxybenzamide
CID 1297066
N-(1,3-benzodioxol-5-ylmethyl)-2-methyltriazole-4-carboxamide
CID 110691382
4-chloro-1-ethyl-N-[(1-ethylpyrazol-3-yl)methyl]pyrazole-3-carboxamide
CID 19263433
N-(1,3-benzodioxol-5-ylmethyl)-5-chloro-2-methylsulfanylpyrimidine-4-carboxamide
CID 2980599
N-(1,3-benzodioxol-5-ylmethyl)-4-methyl-1,2,5-oxadiazole-3-carboxamide
CID 110691869

Frequently Asked Questions

What is the IUPAC name of N-(1,3-benzodioxol-5-ylmethyl)-4-chloro-1-ethylpyrazole-3-carboxamide?
The IUPAC name of N-(1,3-benzodioxol-5-ylmethyl)-4-chloro-1-ethylpyrazole-3-carboxamide (CID 35763960) is N-(1,3-benzodioxol-5-ylmethyl)-4-chloro-1-ethylpyrazole-3-carboxamide.
What is the SMILES notation for N-(1,3-benzodioxol-5-ylmethyl)-4-chloro-1-ethylpyrazole-3-carboxamide?
The canonical SMILES for N-(1,3-benzodioxol-5-ylmethyl)-4-chloro-1-ethylpyrazole-3-carboxamide is CCn1cc(Cl)c(C(=O)NCc2ccc3c(c2)OCO3)n1.
What is the InChIKey of N-(1,3-benzodioxol-5-ylmethyl)-4-chloro-1-ethylpyrazole-3-carboxamide?
The InChIKey is NLERHDWDIBJWJZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H14ClN3O3/c1-2-18-7-10(15)13(17-18)14(19)16-6-9-3-4-11-12(5-9)21-8-20-11/h3-5,7H,2,6,8H2,1H3,(H,16,19).
What are the key properties of N-(1,3-benzodioxol-5-ylmethyl)-4-chloro-1-ethylpyrazole-3-carboxamide?
N-(1,3-benzodioxol-5-ylmethyl)-4-chloro-1-ethylpyrazole-3-carboxamide has a molecular weight of 307.74 g/mol, XLogP of 2.22, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1,3-benzodioxol-5-ylmethyl)-4-chloro-1-ethylpyrazole-3-carboxamide is sourced from PubChem (CID 35763960), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).