3-(1,3-benzodioxol-5-yl)-N-[1-[(3,4-dichlorophenyl)methyl]pyrazol-4-yl]-1H-pyrazole-5-carboxamide

C21H15Cl2N5O3 — CID 19513484

IUPAC3-(1,3-benzodioxol-5-yl)-N-[1-[(3,4-dichlorophenyl)methyl]pyrazol-4-yl]-1H-pyrazole-5-carboxamide
SMILESO=C(Nc1cnn(Cc2ccc(Cl)c(Cl)c2)c1)c1cc(-c2ccc3c(c2)OCO3)n[nH]1
InChIInChI=1S/C21H15Cl2N5O3/c22-15-3-1-12(5-16(15)23)9-28-10-14(8-24-28)25-21(29)18-7-17(26-27-18)13-2-4-19-20(6-13)31-11-30-19/h1-8,10H,9,11H2,(H,25,29)(H,26,27)
InChIKeyJOKPLTNWROPVRO-UHFFFAOYSA-N
MW456.29 g/mol
LogP4.61
Rot. Bonds5

About 3-(1,3-benzodioxol-5-yl)-N-[1-[(3,4-dichlorophenyl)methyl]pyrazol-4-yl]-1H-pyrazole-5-carboxamide

3-(1,3-benzodioxol-5-yl)-N-[1-[(3,4-dichlorophenyl)methyl]pyrazol-4-yl]-1H-pyrazole-5-carboxamide (PubChem CID 19513484) has the molecular formula C21H15Cl2N5O3 and a molecular weight of 456.29 g/mol. Its IUPAC name is 3-(1,3-benzodioxol-5-yl)-N-[1-[(3,4-dichlorophenyl)methyl]pyrazol-4-yl]-1H-pyrazole-5-carboxamide.

Molecular Properties

Compound Name3-(1,3-benzodioxol-5-yl)-N-[1-[(3,4-dichlorophenyl)methyl]pyrazol-4-yl]-1H-pyrazole-5-carboxamide
PubChem CID19513484
Molecular FormulaC21H15Cl2N5O3
Molecular Weight456.29 g/mol
Exact Mass455.06
IUPAC Name3-(1,3-benzodioxol-5-yl)-N-[1-[(3,4-dichlorophenyl)methyl]pyrazol-4-yl]-1H-pyrazole-5-carboxamide
SMILESO=C(Nc1cnn(Cc2ccc(Cl)c(Cl)c2)c1)c1cc(-c2ccc3c(c2)OCO3)n[nH]1
InChIInChI=1S/C21H15Cl2N5O3/c22-15-3-1-12(5-16(15)23)9-28-10-14(8-24-28)25-21(29)18-7-17(26-27-18)13-2-4-19-20(6-13)31-11-30-19/h1-8,10H,9,11H2,(H,25,29)(H,26,27)
InChIKeyJOKPLTNWROPVRO-UHFFFAOYSA-N
XLogP4.61
TPSA94.06 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500456.29
LogP ≤ 54.61
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

3-(1,3-benzodioxol-5-yl)-N-[1-[[3-(trifluoromethyl)phenyl]methyl]pyrazol-4-yl]-1H-pyrazole-5-carboxamide
CID 19513379
3-(4-chlorophenyl)-N-[1-[(4-chlorophenyl)methyl]pyrazol-4-yl]-1H-pyrazole-5-carboxamide
CID 19509312
N-[1-[(2-chlorophenyl)methyl]pyrazol-4-yl]-3-(3,4-dichlorophenyl)-1H-pyrazole-5-carboxamide
CID 19513614
3-(1,3-benzodioxol-5-yl)-N-[4-(piperidin-1-ylmethyl)phenyl]-1H-pyrazole-5-carboxamide
CID 19513308
N-[1-[(2-chloro-4-fluorophenyl)methyl]pyrazol-4-yl]-3-(3,4-dichlorophenyl)-1H-pyrazole-5-carboxamide
CID 19513661
3-(1,3-benzodioxol-5-yl)-N-[1-[(4-chlorophenyl)methyl]-1,2,4-triazol-3-yl]-1H-pyrazole-5-carboxamide
CID 19513387
3-(1,3-benzodioxol-5-yl)-N-[4-chloro-1-[(2-chlorophenyl)methyl]pyrazol-3-yl]-1H-pyrazole-5-carboxamide
CID 19513337
N-[1-[(2-chlorophenyl)methyl]pyrazol-4-yl]-3-(4-methylphenyl)-1H-pyrazole-5-carboxamide
CID 19510337
N-[4-chloro-1-[(3,4-dichlorophenyl)methyl]pyrazol-3-yl]-3-(3,4-dichlorophenyl)-1H-pyrazole-5-carboxamide
CID 19513655
3-(1,3-benzodioxol-5-yl)-N-[4-chloro-1-[(2,4-dichlorophenyl)methyl]pyrazol-3-yl]-1H-pyrazole-5-carboxamide
CID 19513354
N-(1,3-benzodioxol-5-yl)-4-[(4-chloropyrazol-1-yl)methyl]benzamide
CID 35322937
3-(1,3-benzodioxol-5-yl)-1H-pyrazole-5-carbohydrazide
CID 853504

Frequently Asked Questions

What is the IUPAC name of 3-(1,3-benzodioxol-5-yl)-N-[1-[(3,4-dichlorophenyl)methyl]pyrazol-4-yl]-1H-pyrazole-5-carboxamide?
The IUPAC name of 3-(1,3-benzodioxol-5-yl)-N-[1-[(3,4-dichlorophenyl)methyl]pyrazol-4-yl]-1H-pyrazole-5-carboxamide (CID 19513484) is 3-(1,3-benzodioxol-5-yl)-N-[1-[(3,4-dichlorophenyl)methyl]pyrazol-4-yl]-1H-pyrazole-5-carboxamide.
What is the SMILES notation for 3-(1,3-benzodioxol-5-yl)-N-[1-[(3,4-dichlorophenyl)methyl]pyrazol-4-yl]-1H-pyrazole-5-carboxamide?
The canonical SMILES for 3-(1,3-benzodioxol-5-yl)-N-[1-[(3,4-dichlorophenyl)methyl]pyrazol-4-yl]-1H-pyrazole-5-carboxamide is O=C(Nc1cnn(Cc2ccc(Cl)c(Cl)c2)c1)c1cc(-c2ccc3c(c2)OCO3)n[nH]1.
What is the InChIKey of 3-(1,3-benzodioxol-5-yl)-N-[1-[(3,4-dichlorophenyl)methyl]pyrazol-4-yl]-1H-pyrazole-5-carboxamide?
The InChIKey is JOKPLTNWROPVRO-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H15Cl2N5O3/c22-15-3-1-12(5-16(15)23)9-28-10-14(8-24-28)25-21(29)18-7-17(26-27-18)13-2-4-19-20(6-13)31-11-30-19/h1-8,10H,9,11H2,(H,25,29)(H,26,27).
What are the key properties of 3-(1,3-benzodioxol-5-yl)-N-[1-[(3,4-dichlorophenyl)methyl]pyrazol-4-yl]-1H-pyrazole-5-carboxamide?
3-(1,3-benzodioxol-5-yl)-N-[1-[(3,4-dichlorophenyl)methyl]pyrazol-4-yl]-1H-pyrazole-5-carboxamide has a molecular weight of 456.29 g/mol, XLogP of 4.61, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(1,3-benzodioxol-5-yl)-N-[1-[(3,4-dichlorophenyl)methyl]pyrazol-4-yl]-1H-pyrazole-5-carboxamide is sourced from PubChem (CID 19513484), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).