1-[[4-(difluoromethoxy)phenyl]methyl]-5-methyl-N-[4-(2H-tetrazol-5-yl)phenyl]pyrazole-3-carboxamide

C20H17F2N7O2 — CID 118738088

IUPAC1-[[4-(difluoromethoxy)phenyl]methyl]-5-methyl-N-[4-(2H-tetrazol-5-yl)phenyl]pyrazole-3-carboxamide
SMILESCc1cc(C(=O)Nc2ccc(-c3nn[nH]n3)cc2)nn1Cc1ccc(OC(F)F)cc1
InChIInChI=1S/C20H17F2N7O2/c1-12-10-17(26-29(12)11-13-2-8-16(9-3-13)31-20(21)22)19(30)23-15-6-4-14(5-7-15)18-24-27-28-25-18/h2-10,20H,11H2,1H3,(H,23,30)(H,24,25,27,28)
InChIKeyJDBUMQXMBQTRFB-UHFFFAOYSA-N
MW425.40 g/mol
LogP3.27
Rot. Bonds7

About 1-[[4-(difluoromethoxy)phenyl]methyl]-5-methyl-N-[4-(2H-tetrazol-5-yl)phenyl]pyrazole-3-carboxamide

1-[[4-(difluoromethoxy)phenyl]methyl]-5-methyl-N-[4-(2H-tetrazol-5-yl)phenyl]pyrazole-3-carboxamide (PubChem CID 118738088) has the molecular formula C20H17F2N7O2 and a molecular weight of 425.40 g/mol. Its IUPAC name is 1-[[4-(difluoromethoxy)phenyl]methyl]-5-methyl-N-[4-(2H-tetrazol-5-yl)phenyl]pyrazole-3-carboxamide.

Molecular Properties

Compound Name1-[[4-(difluoromethoxy)phenyl]methyl]-5-methyl-N-[4-(2H-tetrazol-5-yl)phenyl]pyrazole-3-carboxamide
PubChem CID118738088
Molecular FormulaC20H17F2N7O2
Molecular Weight425.40 g/mol
Exact Mass425.14
IUPAC Name1-[[4-(difluoromethoxy)phenyl]methyl]-5-methyl-N-[4-(2H-tetrazol-5-yl)phenyl]pyrazole-3-carboxamide
SMILESCc1cc(C(=O)Nc2ccc(-c3nn[nH]n3)cc2)nn1Cc1ccc(OC(F)F)cc1
InChIInChI=1S/C20H17F2N7O2/c1-12-10-17(26-29(12)11-13-2-8-16(9-3-13)31-20(21)22)19(30)23-15-6-4-14(5-7-15)18-24-27-28-25-18/h2-10,20H,11H2,1H3,(H,23,30)(H,24,25,27,28)
InChIKeyJDBUMQXMBQTRFB-UHFFFAOYSA-N
XLogP3.27
TPSA110.61 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500425.40
LogP ≤ 53.27
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 1-[[4-(difluoromethoxy)phenyl]methyl]-5-methyl-N-[4-(2H-tetrazol-5-yl)phenyl]pyrazole-3-carboxamide?
The IUPAC name of 1-[[4-(difluoromethoxy)phenyl]methyl]-5-methyl-N-[4-(2H-tetrazol-5-yl)phenyl]pyrazole-3-carboxamide (CID 118738088) is 1-[[4-(difluoromethoxy)phenyl]methyl]-5-methyl-N-[4-(2H-tetrazol-5-yl)phenyl]pyrazole-3-carboxamide.
What is the SMILES notation for 1-[[4-(difluoromethoxy)phenyl]methyl]-5-methyl-N-[4-(2H-tetrazol-5-yl)phenyl]pyrazole-3-carboxamide?
The canonical SMILES for 1-[[4-(difluoromethoxy)phenyl]methyl]-5-methyl-N-[4-(2H-tetrazol-5-yl)phenyl]pyrazole-3-carboxamide is Cc1cc(C(=O)Nc2ccc(-c3nn[nH]n3)cc2)nn1Cc1ccc(OC(F)F)cc1.
What is the InChIKey of 1-[[4-(difluoromethoxy)phenyl]methyl]-5-methyl-N-[4-(2H-tetrazol-5-yl)phenyl]pyrazole-3-carboxamide?
The InChIKey is JDBUMQXMBQTRFB-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H17F2N7O2/c1-12-10-17(26-29(12)11-13-2-8-16(9-3-13)31-20(21)22)19(30)23-15-6-4-14(5-7-15)18-24-27-28-25-18/h2-10,20H,11H2,1H3,(H,23,30)(H,24,25,27,28).
What are the key properties of 1-[[4-(difluoromethoxy)phenyl]methyl]-5-methyl-N-[4-(2H-tetrazol-5-yl)phenyl]pyrazole-3-carboxamide?
1-[[4-(difluoromethoxy)phenyl]methyl]-5-methyl-N-[4-(2H-tetrazol-5-yl)phenyl]pyrazole-3-carboxamide has a molecular weight of 425.40 g/mol, XLogP of 3.27, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[4-(difluoromethoxy)phenyl]methyl]-5-methyl-N-[4-(2H-tetrazol-5-yl)phenyl]pyrazole-3-carboxamide is sourced from PubChem (CID 118738088), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).