N-(1,3-benzodioxol-5-ylmethyl)-2-ethyl-5-methyl-N-[(2-phenylpyrazol-3-yl)methyl]pyrazole-3-carboxamide

C25H25N5O3 — CID 42791822

IUPACN-(1,3-benzodioxol-5-ylmethyl)-2-ethyl-5-methyl-N-[(2-phenylpyrazol-3-yl)methyl]pyrazole-3-carboxamide
SMILESCCn1nc(C)cc1C(=O)N(Cc1ccc2c(c1)OCO2)Cc1ccnn1-c1ccccc1
InChIInChI=1S/C25H25N5O3/c1-3-29-22(13-18(2)27-29)25(31)28(15-19-9-10-23-24(14-19)33-17-32-23)16-21-11-12-26-30(21)20-7-5-4-6-8-20/h4-14H,3,15-17H2,1-2H3
InChIKeyBDSBDHZPOCEFIG-UHFFFAOYSA-N
MW443.51 g/mol
LogP3.97
Rot. Bonds7

About N-(1,3-benzodioxol-5-ylmethyl)-2-ethyl-5-methyl-N-[(2-phenylpyrazol-3-yl)methyl]pyrazole-3-carboxamide

N-(1,3-benzodioxol-5-ylmethyl)-2-ethyl-5-methyl-N-[(2-phenylpyrazol-3-yl)methyl]pyrazole-3-carboxamide (PubChem CID 42791822) has the molecular formula C25H25N5O3 and a molecular weight of 443.51 g/mol. Its IUPAC name is N-(1,3-benzodioxol-5-ylmethyl)-2-ethyl-5-methyl-N-[(2-phenylpyrazol-3-yl)methyl]pyrazole-3-carboxamide.

Molecular Properties

Compound NameN-(1,3-benzodioxol-5-ylmethyl)-2-ethyl-5-methyl-N-[(2-phenylpyrazol-3-yl)methyl]pyrazole-3-carboxamide
PubChem CID42791822
Molecular FormulaC25H25N5O3
Molecular Weight443.51 g/mol
Exact Mass443.20
IUPAC NameN-(1,3-benzodioxol-5-ylmethyl)-2-ethyl-5-methyl-N-[(2-phenylpyrazol-3-yl)methyl]pyrazole-3-carboxamide
SMILESCCn1nc(C)cc1C(=O)N(Cc1ccc2c(c1)OCO2)Cc1ccnn1-c1ccccc1
InChIInChI=1S/C25H25N5O3/c1-3-29-22(13-18(2)27-29)25(31)28(15-19-9-10-23-24(14-19)33-17-32-23)16-21-11-12-26-30(21)20-7-5-4-6-8-20/h4-14H,3,15-17H2,1-2H3
InChIKeyBDSBDHZPOCEFIG-UHFFFAOYSA-N
XLogP3.97
TPSA74.41 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500443.51
LogP ≤ 53.97
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Related Compounds

N-(1,3-benzodioxol-5-ylmethyl)-N-ethylbenzamide
CID 60655508
N-(1,3-benzodioxol-5-ylmethyl)-2-(3,5-dimethyl-1-phenylpyrazol-4-yl)-N-ethyl-2-oxoacetamide
CID 55446485
N-[(2,2-dimethyl-1,3-dioxolan-4-yl)methyl]-N-[(2-phenylpyrazol-3-yl)methyl]-1,3-benzodioxole-5-carboxamide
CID 42791830
N-(1,3-benzodioxol-5-ylmethyl)-3-methyl-N-(2-phenylethyl)imidazole-4-carboxamide
CID 42789416
2-ethyl-5-methyl-N-(oxolan-3-ylmethyl)-N-[(4-phenylphenyl)methyl]pyrazole-3-carboxamide
CID 42796190
N-(1,3-benzodioxol-5-ylmethyl)-N-ethylacetamide
CID 60655471
(E)-N-(1,3-benzodioxol-5-ylmethyl)-N-ethyl-3-(1-phenylpyrazol-4-yl)prop-2-enamide
CID 46534299
N-(1,3-benzodioxol-5-ylmethyl)-N-ethyl-2-[4-(pyrazol-1-ylmethyl)phenyl]benzamide
CID 55533166
benzyl N-(1,3-benzodioxol-5-ylmethyl)-N-ethylcarbamate
CID 70700680
N-(1,3-benzodioxol-5-ylmethyl)-N-ethyl-1-(2-fluorophenyl)-6-methyl-4-oxopyridazine-3-carboxamide
CID 55414588
N-(1,3-benzodioxol-5-ylmethyl)-N-ethyl-2-pyrimidin-2-ylsulfanylacetamide
CID 9202279
N-(1,3-benzodioxol-5-ylmethyl)-N-[(2,2-dimethyl-1,3-dioxolan-4-yl)methyl]-2,5-dimethylpyrazole-3-carboxamide
CID 42784651

Frequently Asked Questions

What is the IUPAC name of N-(1,3-benzodioxol-5-ylmethyl)-2-ethyl-5-methyl-N-[(2-phenylpyrazol-3-yl)methyl]pyrazole-3-carboxamide?
The IUPAC name of N-(1,3-benzodioxol-5-ylmethyl)-2-ethyl-5-methyl-N-[(2-phenylpyrazol-3-yl)methyl]pyrazole-3-carboxamide (CID 42791822) is N-(1,3-benzodioxol-5-ylmethyl)-2-ethyl-5-methyl-N-[(2-phenylpyrazol-3-yl)methyl]pyrazole-3-carboxamide.
What is the SMILES notation for N-(1,3-benzodioxol-5-ylmethyl)-2-ethyl-5-methyl-N-[(2-phenylpyrazol-3-yl)methyl]pyrazole-3-carboxamide?
The canonical SMILES for N-(1,3-benzodioxol-5-ylmethyl)-2-ethyl-5-methyl-N-[(2-phenylpyrazol-3-yl)methyl]pyrazole-3-carboxamide is CCn1nc(C)cc1C(=O)N(Cc1ccc2c(c1)OCO2)Cc1ccnn1-c1ccccc1.
What is the InChIKey of N-(1,3-benzodioxol-5-ylmethyl)-2-ethyl-5-methyl-N-[(2-phenylpyrazol-3-yl)methyl]pyrazole-3-carboxamide?
The InChIKey is BDSBDHZPOCEFIG-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H25N5O3/c1-3-29-22(13-18(2)27-29)25(31)28(15-19-9-10-23-24(14-19)33-17-32-23)16-21-11-12-26-30(21)20-7-5-4-6-8-20/h4-14H,3,15-17H2,1-2H3.
What are the key properties of N-(1,3-benzodioxol-5-ylmethyl)-2-ethyl-5-methyl-N-[(2-phenylpyrazol-3-yl)methyl]pyrazole-3-carboxamide?
N-(1,3-benzodioxol-5-ylmethyl)-2-ethyl-5-methyl-N-[(2-phenylpyrazol-3-yl)methyl]pyrazole-3-carboxamide has a molecular weight of 443.51 g/mol, XLogP of 3.97, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1,3-benzodioxol-5-ylmethyl)-2-ethyl-5-methyl-N-[(2-phenylpyrazol-3-yl)methyl]pyrazole-3-carboxamide is sourced from PubChem (CID 42791822), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).