3-(1,3-benzodioxol-5-yl)-N-[1-[(4-chlorophenyl)methyl]-1,2,4-triazol-3-yl]-1H-pyrazole-5-carboxamide

C20H15ClN6O3 — CID 19513387

IUPAC3-(1,3-benzodioxol-5-yl)-N-[1-[(4-chlorophenyl)methyl]-1,2,4-triazol-3-yl]-1H-pyrazole-5-carboxamide
SMILESO=C(Nc1ncn(Cc2ccc(Cl)cc2)n1)c1cc(-c2ccc3c(c2)OCO3)n[nH]1
InChIInChI=1S/C20H15ClN6O3/c21-14-4-1-12(2-5-14)9-27-10-22-20(26-27)23-19(28)16-8-15(24-25-16)13-3-6-17-18(7-13)30-11-29-17/h1-8,10H,9,11H2,(H,24,25)(H,23,26,28)
InChIKeyYLUNMZLEQCQZLT-UHFFFAOYSA-N
MW422.83 g/mol
LogP3.35
Rot. Bonds5

About 3-(1,3-benzodioxol-5-yl)-N-[1-[(4-chlorophenyl)methyl]-1,2,4-triazol-3-yl]-1H-pyrazole-5-carboxamide

3-(1,3-benzodioxol-5-yl)-N-[1-[(4-chlorophenyl)methyl]-1,2,4-triazol-3-yl]-1H-pyrazole-5-carboxamide (PubChem CID 19513387) has the molecular formula C20H15ClN6O3 and a molecular weight of 422.83 g/mol. Its IUPAC name is 3-(1,3-benzodioxol-5-yl)-N-[1-[(4-chlorophenyl)methyl]-1,2,4-triazol-3-yl]-1H-pyrazole-5-carboxamide.

Molecular Properties

Compound Name3-(1,3-benzodioxol-5-yl)-N-[1-[(4-chlorophenyl)methyl]-1,2,4-triazol-3-yl]-1H-pyrazole-5-carboxamide
PubChem CID19513387
Molecular FormulaC20H15ClN6O3
Molecular Weight422.83 g/mol
Exact Mass422.09
IUPAC Name3-(1,3-benzodioxol-5-yl)-N-[1-[(4-chlorophenyl)methyl]-1,2,4-triazol-3-yl]-1H-pyrazole-5-carboxamide
SMILESO=C(Nc1ncn(Cc2ccc(Cl)cc2)n1)c1cc(-c2ccc3c(c2)OCO3)n[nH]1
InChIInChI=1S/C20H15ClN6O3/c21-14-4-1-12(2-5-14)9-27-10-22-20(26-27)23-19(28)16-8-15(24-25-16)13-3-6-17-18(7-13)30-11-29-17/h1-8,10H,9,11H2,(H,24,25)(H,23,26,28)
InChIKeyYLUNMZLEQCQZLT-UHFFFAOYSA-N
XLogP3.35
TPSA106.95 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500422.83
LogP ≤ 53.35
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

3-(1,3-benzodioxol-5-yl)-N-[1-[(2-chloro-6-fluorophenyl)methyl]-1,2,4-triazol-3-yl]-1H-pyrazole-5-carboxamide
CID 19513403
3-(4-chlorophenyl)-N-[1-[(3,4-dichlorophenyl)methyl]-1,2,4-triazol-3-yl]-1H-pyrazole-5-carboxamide
CID 19509499
3-(3,4-dichlorophenyl)-N-[1-[(4-fluorophenyl)methyl]-1,2,4-triazol-3-yl]-1H-pyrazole-5-carboxamide
CID 19513682
3-(1,3-benzodioxol-5-yl)-N-[4-(piperidin-1-ylmethyl)phenyl]-1H-pyrazole-5-carboxamide
CID 19513308
3-(1,3-benzodioxol-5-yl)-N-[1-[(3,4-dichlorophenyl)methyl]pyrazol-4-yl]-1H-pyrazole-5-carboxamide
CID 19513484
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-[(2,4-dichlorophenyl)methyl]-1,2,4-triazol-3-yl]-3-(4-methylphenyl)-1H-pyrazole-5-carboxamide
CID 19513082
3-(1,3-benzodioxol-5-yl)-N-[4-chloro-1-[(2-chlorophenyl)methyl]pyrazol-3-yl]-1H-pyrazole-5-carboxamide
CID 19513337
3-(1,3-benzodioxol-5-yl)-1H-pyrazole-5-carbohydrazide
CID 853504
N-[1-[(2-chlorophenyl)methyl]-1,2,4-triazol-3-yl]-3-(4-methylphenyl)-1H-pyrazole-5-carboxamide
CID 19513087
5-(1,3-benzodioxol-5-yloxymethyl)-N-[1-[(4-fluorophenyl)methyl]-1,2,4-triazol-3-yl]furan-2-carboxamide
CID 19465664
N-[4-chloro-1-[(4-chlorophenyl)methyl]pyrazol-3-yl]-3-(4-chlorophenyl)-1H-pyrazole-5-carboxamide
CID 19509493

Frequently Asked Questions

What is the IUPAC name of 3-(1,3-benzodioxol-5-yl)-N-[1-[(4-chlorophenyl)methyl]-1,2,4-triazol-3-yl]-1H-pyrazole-5-carboxamide?
The IUPAC name of 3-(1,3-benzodioxol-5-yl)-N-[1-[(4-chlorophenyl)methyl]-1,2,4-triazol-3-yl]-1H-pyrazole-5-carboxamide (CID 19513387) is 3-(1,3-benzodioxol-5-yl)-N-[1-[(4-chlorophenyl)methyl]-1,2,4-triazol-3-yl]-1H-pyrazole-5-carboxamide.
What is the SMILES notation for 3-(1,3-benzodioxol-5-yl)-N-[1-[(4-chlorophenyl)methyl]-1,2,4-triazol-3-yl]-1H-pyrazole-5-carboxamide?
The canonical SMILES for 3-(1,3-benzodioxol-5-yl)-N-[1-[(4-chlorophenyl)methyl]-1,2,4-triazol-3-yl]-1H-pyrazole-5-carboxamide is O=C(Nc1ncn(Cc2ccc(Cl)cc2)n1)c1cc(-c2ccc3c(c2)OCO3)n[nH]1.
What is the InChIKey of 3-(1,3-benzodioxol-5-yl)-N-[1-[(4-chlorophenyl)methyl]-1,2,4-triazol-3-yl]-1H-pyrazole-5-carboxamide?
The InChIKey is YLUNMZLEQCQZLT-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H15ClN6O3/c21-14-4-1-12(2-5-14)9-27-10-22-20(26-27)23-19(28)16-8-15(24-25-16)13-3-6-17-18(7-13)30-11-29-17/h1-8,10H,9,11H2,(H,24,25)(H,23,26,28).
What are the key properties of 3-(1,3-benzodioxol-5-yl)-N-[1-[(4-chlorophenyl)methyl]-1,2,4-triazol-3-yl]-1H-pyrazole-5-carboxamide?
3-(1,3-benzodioxol-5-yl)-N-[1-[(4-chlorophenyl)methyl]-1,2,4-triazol-3-yl]-1H-pyrazole-5-carboxamide has a molecular weight of 422.83 g/mol, XLogP of 3.35, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(1,3-benzodioxol-5-yl)-N-[1-[(4-chlorophenyl)methyl]-1,2,4-triazol-3-yl]-1H-pyrazole-5-carboxamide is sourced from PubChem (CID 19513387), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).