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

C23H25N7O — CID 10669541

IUPAC1-butyl-3-methyl-5-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]pyrazole-4-carboxamide
SMILESCCCCn1nc(C)c(C(N)=O)c1Cc1ccc(-c2ccccc2-c2nn[nH]n2)cc1
InChIInChI=1S/C23H25N7O/c1-3-4-13-30-20(21(22(24)31)15(2)27-30)14-16-9-11-17(12-10-16)18-7-5-6-8-19(18)23-25-28-29-26-23/h5-12H,3-4,13-14H2,1-2H3,(H2,24,31)(H,25,26,28,29)
InChIKeyJRJMRXQWRZUUAH-UHFFFAOYSA-N
MW415.50 g/mol
LogP3.53
Rot. Bonds8

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

1-butyl-3-methyl-5-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]pyrazole-4-carboxamide (PubChem CID 10669541) has the molecular formula C23H25N7O and a molecular weight of 415.50 g/mol. Its IUPAC name is 1-butyl-3-methyl-5-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]pyrazole-4-carboxamide.

Molecular Properties

Compound Name1-butyl-3-methyl-5-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]pyrazole-4-carboxamide
PubChem CID10669541
Molecular FormulaC23H25N7O
Molecular Weight415.50 g/mol
Exact Mass415.21
IUPAC Name1-butyl-3-methyl-5-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]pyrazole-4-carboxamide
SMILESCCCCn1nc(C)c(C(N)=O)c1Cc1ccc(-c2ccccc2-c2nn[nH]n2)cc1
InChIInChI=1S/C23H25N7O/c1-3-4-13-30-20(21(22(24)31)15(2)27-30)14-16-9-11-17(12-10-16)18-7-5-6-8-19(18)23-25-28-29-26-23/h5-12H,3-4,13-14H2,1-2H3,(H2,24,31)(H,25,26,28,29)
InChIKeyJRJMRXQWRZUUAH-UHFFFAOYSA-N
XLogP3.53
TPSA115.37 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500415.50
LogP ≤ 53.53
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 1-butyl-3-methyl-5-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]pyrazole-4-carboxamide?
The IUPAC name of 1-butyl-3-methyl-5-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]pyrazole-4-carboxamide (CID 10669541) is 1-butyl-3-methyl-5-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]pyrazole-4-carboxamide.
What is the SMILES notation for 1-butyl-3-methyl-5-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]pyrazole-4-carboxamide?
The canonical SMILES for 1-butyl-3-methyl-5-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]pyrazole-4-carboxamide is CCCCn1nc(C)c(C(N)=O)c1Cc1ccc(-c2ccccc2-c2nn[nH]n2)cc1.
What is the InChIKey of 1-butyl-3-methyl-5-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]pyrazole-4-carboxamide?
The InChIKey is JRJMRXQWRZUUAH-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H25N7O/c1-3-4-13-30-20(21(22(24)31)15(2)27-30)14-16-9-11-17(12-10-16)18-7-5-6-8-19(18)23-25-28-29-26-23/h5-12H,3-4,13-14H2,1-2H3,(H2,24,31)(H,25,26,28,29).
What are the key properties of 1-butyl-3-methyl-5-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]pyrazole-4-carboxamide?
1-butyl-3-methyl-5-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]pyrazole-4-carboxamide has a molecular weight of 415.50 g/mol, XLogP of 3.53, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-butyl-3-methyl-5-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]pyrazole-4-carboxamide is sourced from PubChem (CID 10669541), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).