4-butyl-1-(1-methyl-4-propan-2-ylpyrazol-5-yl)-3-[[4-[2-(2H-tetrazol-5-yl)phenyl]-3-pyridinyl]methyl]imidazol-2-one

C27H31N9O — CID 19383941

IUPAC4-butyl-1-(1-methyl-4-propan-2-ylpyrazol-5-yl)-3-[[4-[2-(2H-tetrazol-5-yl)phenyl]-3-pyridinyl]methyl]imidazol-2-one
SMILESCCCCc1cn(-c2c(C(C)C)cnn2C)c(=O)n1Cc1cnccc1-c1ccccc1-c1nn[nH]n1
InChIInChI=1S/C27H31N9O/c1-5-6-9-20-17-36(26-24(18(2)3)15-29-34(26)4)27(37)35(20)16-19-14-28-13-12-21(19)22-10-7-8-11-23(22)25-30-32-33-31-25/h7-8,10-15,17-18H,5-6,9,16H2,1-4H3,(H,30,31,32,33)
InChIKeyYYFVFAUPAXTOAZ-UHFFFAOYSA-N
MW497.61 g/mol
LogP4.13
Rot. Bonds9

About 4-butyl-1-(1-methyl-4-propan-2-ylpyrazol-5-yl)-3-[[4-[2-(2H-tetrazol-5-yl)phenyl]-3-pyridinyl]methyl]imidazol-2-one

4-butyl-1-(1-methyl-4-propan-2-ylpyrazol-5-yl)-3-[[4-[2-(2H-tetrazol-5-yl)phenyl]-3-pyridinyl]methyl]imidazol-2-one (PubChem CID 19383941) has the molecular formula C27H31N9O and a molecular weight of 497.61 g/mol. Its IUPAC name is 4-butyl-1-(1-methyl-4-propan-2-ylpyrazol-5-yl)-3-[[4-[2-(2H-tetrazol-5-yl)phenyl]-3-pyridinyl]methyl]imidazol-2-one.

Molecular Properties

Compound Name4-butyl-1-(1-methyl-4-propan-2-ylpyrazol-5-yl)-3-[[4-[2-(2H-tetrazol-5-yl)phenyl]-3-pyridinyl]methyl]imidazol-2-one
PubChem CID19383941
Molecular FormulaC27H31N9O
Molecular Weight497.61 g/mol
Exact Mass497.27
IUPAC Name4-butyl-1-(1-methyl-4-propan-2-ylpyrazol-5-yl)-3-[[4-[2-(2H-tetrazol-5-yl)phenyl]-3-pyridinyl]methyl]imidazol-2-one
SMILESCCCCc1cn(-c2c(C(C)C)cnn2C)c(=O)n1Cc1cnccc1-c1ccccc1-c1nn[nH]n1
InChIInChI=1S/C27H31N9O/c1-5-6-9-20-17-36(26-24(18(2)3)15-29-34(26)4)27(37)35(20)16-19-14-28-13-12-21(19)22-10-7-8-11-23(22)25-30-32-33-31-25/h7-8,10-15,17-18H,5-6,9,16H2,1-4H3,(H,30,31,32,33)
InChIKeyYYFVFAUPAXTOAZ-UHFFFAOYSA-N
XLogP4.13
TPSA112.10 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms37
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500497.61
LogP ≤ 54.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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Related Compounds

5-[4-butyl-2-oxo-3-[[4-[2-(2H-tetrazol-5-yl)phenyl]-3-pyridinyl]methyl]imidazol-1-yl]-1-methylpyrazole-4-carboxylic acid
CID 19383307
4-butyl-1-[3-(hydroxymethyl)-1-methylpyrrol-2-yl]-3-[[4-[2-(2H-tetrazol-5-yl)phenyl]-3-pyridinyl]methyl]imidazol-2-one
CID 19383695
4-butyl-1-(2-ethylpyrazol-3-yl)-3-[[4-[2-(2H-tetrazol-5-yl)phenyl]-3-pyridinyl]methyl]imidazol-2-one
CID 19384125
4-butyl-1-(3-tert-butyl-1-methylpyrrol-2-yl)-3-[[4-[2-(2H-tetrazol-5-yl)phenyl]-3-pyridinyl]methyl]imidazol-2-one
CID 19383859
1-(3-bromo-1-propylpyrrol-2-yl)-4-butyl-3-[[4-[2-(2H-tetrazol-5-yl)phenyl]-3-pyridinyl]methyl]imidazol-2-one
CID 19383745
4-butyl-1-(2-methyl-3-propan-2-ylcyclopropyl)-3-[[4-[2-(2H-tetrazol-5-yl)phenyl]-3-pyridinyl]methyl]imidazol-2-one
CID 54388497
methyl 2-[4-butyl-2-oxo-3-[[4-[2-(2H-tetrazol-5-yl)phenyl]-3-pyridinyl]methyl]imidazol-1-yl]-1-ethylpyrrole-3-carboxylate
CID 19383965
1-(1-propan-2-yltetrazol-5-yl)-4-propyl-3-[[4-[2-(2H-tetrazol-5-yl)phenyl]-3-pyridinyl]methyl]imidazol-2-one
CID 19383496
4-butyl-1-(2-ethyl-3-propan-2-ylcyclopropyl)-3-[[4-[2-(2H-tetrazol-5-yl)phenyl]-3-pyridinyl]methyl]imidazol-2-one
CID 54156738
4-butyl-1-(2-methyl-5-propan-2-ylcyclopentyl)-3-[[4-[2-(2H-tetrazol-5-yl)phenyl]-3-pyridinyl]methyl]imidazol-2-one
CID 54521182
1-(4-methyl-1,2,4-triazol-3-yl)-4-propyl-3-[[4-[2-(2H-tetrazol-5-yl)phenyl]-3-pyridinyl]methyl]imidazol-2-one
CID 19383292
1-(2-acetyl-8-propan-2-ylcyclooctyl)-4-butyl-3-[[4-[2-(2H-tetrazol-5-yl)phenyl]-3-pyridinyl]methyl]imidazol-2-one
CID 54511825

Frequently Asked Questions

What is the IUPAC name of 4-butyl-1-(1-methyl-4-propan-2-ylpyrazol-5-yl)-3-[[4-[2-(2H-tetrazol-5-yl)phenyl]-3-pyridinyl]methyl]imidazol-2-one?
The IUPAC name of 4-butyl-1-(1-methyl-4-propan-2-ylpyrazol-5-yl)-3-[[4-[2-(2H-tetrazol-5-yl)phenyl]-3-pyridinyl]methyl]imidazol-2-one (CID 19383941) is 4-butyl-1-(1-methyl-4-propan-2-ylpyrazol-5-yl)-3-[[4-[2-(2H-tetrazol-5-yl)phenyl]-3-pyridinyl]methyl]imidazol-2-one.
What is the SMILES notation for 4-butyl-1-(1-methyl-4-propan-2-ylpyrazol-5-yl)-3-[[4-[2-(2H-tetrazol-5-yl)phenyl]-3-pyridinyl]methyl]imidazol-2-one?
The canonical SMILES for 4-butyl-1-(1-methyl-4-propan-2-ylpyrazol-5-yl)-3-[[4-[2-(2H-tetrazol-5-yl)phenyl]-3-pyridinyl]methyl]imidazol-2-one is CCCCc1cn(-c2c(C(C)C)cnn2C)c(=O)n1Cc1cnccc1-c1ccccc1-c1nn[nH]n1.
What is the InChIKey of 4-butyl-1-(1-methyl-4-propan-2-ylpyrazol-5-yl)-3-[[4-[2-(2H-tetrazol-5-yl)phenyl]-3-pyridinyl]methyl]imidazol-2-one?
The InChIKey is YYFVFAUPAXTOAZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H31N9O/c1-5-6-9-20-17-36(26-24(18(2)3)15-29-34(26)4)27(37)35(20)16-19-14-28-13-12-21(19)22-10-7-8-11-23(22)25-30-32-33-31-25/h7-8,10-15,17-18H,5-6,9,16H2,1-4H3,(H,30,31,32,33).
What are the key properties of 4-butyl-1-(1-methyl-4-propan-2-ylpyrazol-5-yl)-3-[[4-[2-(2H-tetrazol-5-yl)phenyl]-3-pyridinyl]methyl]imidazol-2-one?
4-butyl-1-(1-methyl-4-propan-2-ylpyrazol-5-yl)-3-[[4-[2-(2H-tetrazol-5-yl)phenyl]-3-pyridinyl]methyl]imidazol-2-one has a molecular weight of 497.61 g/mol, XLogP of 4.13, 9 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 4-butyl-1-(1-methyl-4-propan-2-ylpyrazol-5-yl)-3-[[4-[2-(2H-tetrazol-5-yl)phenyl]-3-pyridinyl]methyl]imidazol-2-one is sourced from PubChem (CID 19383941), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).