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

C26H31N7O — CID 19799553

IUPACN,5-dibutyl-1-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]pyrazole-3-carboxamide
SMILESCCCCNC(=O)c1cc(CCCC)n(Cc2ccc(-c3ccccc3-c3nn[nH]n3)cc2)n1
InChIInChI=1S/C26H31N7O/c1-3-5-9-21-17-24(26(34)27-16-6-4-2)30-33(21)18-19-12-14-20(15-13-19)22-10-7-8-11-23(22)25-28-31-32-29-25/h7-8,10-15,17H,3-6,9,16,18H2,1-2H3,(H,27,34)(H,28,29,31,32)
InChIKeyHWXGMDUDQOUFTA-UHFFFAOYSA-N
MW457.58 g/mol
LogP4.65
Rot. Bonds11

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

N,5-dibutyl-1-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]pyrazole-3-carboxamide (PubChem CID 19799553) has the molecular formula C26H31N7O and a molecular weight of 457.58 g/mol. Its IUPAC name is N,5-dibutyl-1-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]pyrazole-3-carboxamide.

Molecular Properties

Compound NameN,5-dibutyl-1-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]pyrazole-3-carboxamide
PubChem CID19799553
Molecular FormulaC26H31N7O
Molecular Weight457.58 g/mol
Exact Mass457.26
IUPAC NameN,5-dibutyl-1-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]pyrazole-3-carboxamide
SMILESCCCCNC(=O)c1cc(CCCC)n(Cc2ccc(-c3ccccc3-c3nn[nH]n3)cc2)n1
InChIInChI=1S/C26H31N7O/c1-3-5-9-21-17-24(26(34)27-16-6-4-2)30-33(21)18-19-12-14-20(15-13-19)22-10-7-8-11-23(22)25-28-31-32-29-25/h7-8,10-15,17H,3-6,9,16,18H2,1-2H3,(H,27,34)(H,28,29,31,32)
InChIKeyHWXGMDUDQOUFTA-UHFFFAOYSA-N
XLogP4.65
TPSA101.38 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500457.58
LogP ≤ 54.65
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

5-butyl-N-(2-methoxyethyl)-1-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]pyrazole-3-carboxamide
CID 19799521
5-butyl-N-phenyl-1-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]pyrazole-3-carboxamide
CID 19799528
ethyl 2-[[5-butyl-1-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]pyrazole-3-carbonyl]amino]-2-phenylacetate
CID 19799547
4-(2-bromophenyl)-3-[[5-propyl-1-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]pyrazole-3-carbonyl]amino]butanoic acid
CID 66870435
1-[5-butyl-1-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]-1,2,4-triazol-3-yl]propan-1-one
CID 19903775
N-butyl-1-(2,2-dimethylpropyl)-5-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]-1,2,4-triazole-3-carboxamide
CID 67917661
3-[5-butyl-1-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]-1,2,4-triazol-3-yl]propanoic acid
CID 10477858
6-butyl-4-oxo-1-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]pyridine-3-carboxylic acid
CID 67791580
5-butyl-1-[[4-(2-cyanophenyl)phenyl]methyl]pyrazole-3-carboxylic acid
CID 19799551
5-butyl-2-(2-oxopropyl)-4-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]-1,2,4-triazol-3-one
CID 20604667
1,3-dibutyl-1-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]urea
CID 68516464
1-[[4-(2-carboxyphenyl)phenyl]methyl]-5-propylpyrazole-3-carboxylic acid
CID 14987360

Frequently Asked Questions

What is the IUPAC name of N,5-dibutyl-1-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]pyrazole-3-carboxamide?
The IUPAC name of N,5-dibutyl-1-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]pyrazole-3-carboxamide (CID 19799553) is N,5-dibutyl-1-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]pyrazole-3-carboxamide.
What is the SMILES notation for N,5-dibutyl-1-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]pyrazole-3-carboxamide?
The canonical SMILES for N,5-dibutyl-1-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]pyrazole-3-carboxamide is CCCCNC(=O)c1cc(CCCC)n(Cc2ccc(-c3ccccc3-c3nn[nH]n3)cc2)n1.
What is the InChIKey of N,5-dibutyl-1-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]pyrazole-3-carboxamide?
The InChIKey is HWXGMDUDQOUFTA-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H31N7O/c1-3-5-9-21-17-24(26(34)27-16-6-4-2)30-33(21)18-19-12-14-20(15-13-19)22-10-7-8-11-23(22)25-28-31-32-29-25/h7-8,10-15,17H,3-6,9,16,18H2,1-2H3,(H,27,34)(H,28,29,31,32).
What are the key properties of N,5-dibutyl-1-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]pyrazole-3-carboxamide?
N,5-dibutyl-1-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]pyrazole-3-carboxamide has a molecular weight of 457.58 g/mol, XLogP of 4.65, 11 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N,5-dibutyl-1-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]pyrazole-3-carboxamide is sourced from PubChem (CID 19799553), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).