3-(1,3-benzodioxol-5-yl)-N-[1-[(2-chloro-6-fluorophenyl)methyl]-1,2,4-triazol-3-yl]-1H-pyrazole-5-carboxamide

C20H14ClFN6O3 — CID 19513403

IUPAC3-(1,3-benzodioxol-5-yl)-N-[1-[(2-chloro-6-fluorophenyl)methyl]-1,2,4-triazol-3-yl]-1H-pyrazole-5-carboxamide
SMILESO=C(Nc1ncn(Cc2c(F)cccc2Cl)n1)c1cc(-c2ccc3c(c2)OCO3)n[nH]1
InChIInChI=1S/C20H14ClFN6O3/c21-13-2-1-3-14(22)12(13)8-28-9-23-20(27-28)24-19(29)16-7-15(25-26-16)11-4-5-17-18(6-11)31-10-30-17/h1-7,9H,8,10H2,(H,25,26)(H,24,27,29)
InChIKeyHFVHMIGVBRIRBM-UHFFFAOYSA-N
MW440.82 g/mol
LogP3.49
Rot. Bonds5

About 3-(1,3-benzodioxol-5-yl)-N-[1-[(2-chloro-6-fluorophenyl)methyl]-1,2,4-triazol-3-yl]-1H-pyrazole-5-carboxamide

3-(1,3-benzodioxol-5-yl)-N-[1-[(2-chloro-6-fluorophenyl)methyl]-1,2,4-triazol-3-yl]-1H-pyrazole-5-carboxamide (PubChem CID 19513403) has the molecular formula C20H14ClFN6O3 and a molecular weight of 440.82 g/mol. Its IUPAC name is 3-(1,3-benzodioxol-5-yl)-N-[1-[(2-chloro-6-fluorophenyl)methyl]-1,2,4-triazol-3-yl]-1H-pyrazole-5-carboxamide.

Molecular Properties

Compound Name3-(1,3-benzodioxol-5-yl)-N-[1-[(2-chloro-6-fluorophenyl)methyl]-1,2,4-triazol-3-yl]-1H-pyrazole-5-carboxamide
PubChem CID19513403
Molecular FormulaC20H14ClFN6O3
Molecular Weight440.82 g/mol
Exact Mass440.08
IUPAC Name3-(1,3-benzodioxol-5-yl)-N-[1-[(2-chloro-6-fluorophenyl)methyl]-1,2,4-triazol-3-yl]-1H-pyrazole-5-carboxamide
SMILESO=C(Nc1ncn(Cc2c(F)cccc2Cl)n1)c1cc(-c2ccc3c(c2)OCO3)n[nH]1
InChIInChI=1S/C20H14ClFN6O3/c21-13-2-1-3-14(22)12(13)8-28-9-23-20(27-28)24-19(29)16-7-15(25-26-16)11-4-5-17-18(6-11)31-10-30-17/h1-7,9H,8,10H2,(H,25,26)(H,24,27,29)
InChIKeyHFVHMIGVBRIRBM-UHFFFAOYSA-N
XLogP3.49
TPSA106.95 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500440.82
LogP ≤ 53.49
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

3-(1,3-benzodioxol-5-yl)-N-[1-[(4-chlorophenyl)methyl]-1,2,4-triazol-3-yl]-1H-pyrazole-5-carboxamide
CID 19513387
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-chloro-1-[(2-chlorophenyl)methyl]pyrazol-3-yl]-1H-pyrazole-5-carboxamide
CID 19513337
N-[1-[(2-chlorophenyl)methyl]-1,2,4-triazol-3-yl]-3-(4-methylphenyl)-1H-pyrazole-5-carboxamide
CID 19513087
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-chloro-6-fluorophenyl)methyl]-1,2,4-triazol-3-yl]-1-methylpyrazole-3-carboxamide
CID 19262606
4-bromo-N-[1-[(2-chloro-6-fluorophenyl)methyl]-1,2,4-triazol-3-yl]-1-methylpyrazole-3-carboxamide
CID 19262870
3-(4-chlorophenyl)-N-[1-[(3,4-dichlorophenyl)methyl]-1,2,4-triazol-3-yl]-1H-pyrazole-5-carboxamide
CID 19509499
5-(1,3-benzodioxol-5-yloxymethyl)-N-[1-[(2,6-dichlorophenyl)methyl]-1,2,4-triazol-3-yl]furan-2-carboxamide
CID 19465679
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-(piperidin-1-ylmethyl)phenyl]-1H-pyrazole-5-carboxamide
CID 19513308
N-[1-[(2,4-dichlorophenyl)methyl]-1,2,4-triazol-3-yl]-3-(3-methoxyphenyl)-1H-pyrazole-5-carboxamide
CID 19509813

Frequently Asked Questions

What is the IUPAC name of 3-(1,3-benzodioxol-5-yl)-N-[1-[(2-chloro-6-fluorophenyl)methyl]-1,2,4-triazol-3-yl]-1H-pyrazole-5-carboxamide?
The IUPAC name of 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) is 3-(1,3-benzodioxol-5-yl)-N-[1-[(2-chloro-6-fluorophenyl)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-[(2-chloro-6-fluorophenyl)methyl]-1,2,4-triazol-3-yl]-1H-pyrazole-5-carboxamide?
The canonical SMILES for 3-(1,3-benzodioxol-5-yl)-N-[1-[(2-chloro-6-fluorophenyl)methyl]-1,2,4-triazol-3-yl]-1H-pyrazole-5-carboxamide is O=C(Nc1ncn(Cc2c(F)cccc2Cl)n1)c1cc(-c2ccc3c(c2)OCO3)n[nH]1.
What is the InChIKey of 3-(1,3-benzodioxol-5-yl)-N-[1-[(2-chloro-6-fluorophenyl)methyl]-1,2,4-triazol-3-yl]-1H-pyrazole-5-carboxamide?
The InChIKey is HFVHMIGVBRIRBM-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H14ClFN6O3/c21-13-2-1-3-14(22)12(13)8-28-9-23-20(27-28)24-19(29)16-7-15(25-26-16)11-4-5-17-18(6-11)31-10-30-17/h1-7,9H,8,10H2,(H,25,26)(H,24,27,29).
What are the key properties of 3-(1,3-benzodioxol-5-yl)-N-[1-[(2-chloro-6-fluorophenyl)methyl]-1,2,4-triazol-3-yl]-1H-pyrazole-5-carboxamide?
3-(1,3-benzodioxol-5-yl)-N-[1-[(2-chloro-6-fluorophenyl)methyl]-1,2,4-triazol-3-yl]-1H-pyrazole-5-carboxamide has a molecular weight of 440.82 g/mol, XLogP of 3.49, 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-[(2-chloro-6-fluorophenyl)methyl]-1,2,4-triazol-3-yl]-1H-pyrazole-5-carboxamide is sourced from PubChem (CID 19513403), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).