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

C27H29ClN8O — CID 19384197

IUPAC4-butyl-1-(3-chloro-1-propylpyrrol-2-yl)-3-[[5-[2-(2H-tetrazol-5-yl)phenyl]-2-pyridinyl]methyl]imidazol-2-one
SMILESCCCCc1cn(-c2c(Cl)ccn2CCC)c(=O)n1Cc1ccc(-c2ccccc2-c2nn[nH]n2)cn1
InChIInChI=1S/C27H29ClN8O/c1-3-5-8-21-18-36(26-24(28)13-15-34(26)14-4-2)27(37)35(21)17-20-12-11-19(16-29-20)22-9-6-7-10-23(22)25-30-32-33-31-25/h6-7,9-13,15-16,18H,3-5,8,14,17H2,1-2H3,(H,30,31,32,33)
InChIKeyFMWYUVNSAKJOTR-UHFFFAOYSA-N
MW517.04 g/mol
LogP5.14
Rot. Bonds10

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

4-butyl-1-(3-chloro-1-propylpyrrol-2-yl)-3-[[5-[2-(2H-tetrazol-5-yl)phenyl]-2-pyridinyl]methyl]imidazol-2-one (PubChem CID 19384197) has the molecular formula C27H29ClN8O and a molecular weight of 517.04 g/mol. Its IUPAC name is 4-butyl-1-(3-chloro-1-propylpyrrol-2-yl)-3-[[5-[2-(2H-tetrazol-5-yl)phenyl]-2-pyridinyl]methyl]imidazol-2-one.

Molecular Properties

Compound Name4-butyl-1-(3-chloro-1-propylpyrrol-2-yl)-3-[[5-[2-(2H-tetrazol-5-yl)phenyl]-2-pyridinyl]methyl]imidazol-2-one
PubChem CID19384197
Molecular FormulaC27H29ClN8O
Molecular Weight517.04 g/mol
Exact Mass516.22
IUPAC Name4-butyl-1-(3-chloro-1-propylpyrrol-2-yl)-3-[[5-[2-(2H-tetrazol-5-yl)phenyl]-2-pyridinyl]methyl]imidazol-2-one
SMILESCCCCc1cn(-c2c(Cl)ccn2CCC)c(=O)n1Cc1ccc(-c2ccccc2-c2nn[nH]n2)cn1
InChIInChI=1S/C27H29ClN8O/c1-3-5-8-21-18-36(26-24(28)13-15-34(26)14-4-2)27(37)35(21)17-20-12-11-19(16-29-20)22-9-6-7-10-23(22)25-30-32-33-31-25/h6-7,9-13,15-16,18H,3-5,8,14,17H2,1-2H3,(H,30,31,32,33)
InChIKeyFMWYUVNSAKJOTR-UHFFFAOYSA-N
XLogP5.14
TPSA99.21 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500517.04
LogP ≤ 55.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Related Compounds

4-butyl-1-(4-chloro-1-methylpyrazol-5-yl)-3-[[5-[2-(2H-tetrazol-5-yl)phenyl]-2-pyridinyl]methyl]imidazol-2-one
CID 19383663
4-butyl-1-(4-ethyl-1-methylpyrazol-5-yl)-3-[[5-[2-(2H-tetrazol-5-yl)phenyl]-2-pyridinyl]methyl]imidazol-2-one
CID 19383428
1-benzyl-4-butyl-3-[[5-[2-(2H-tetrazol-5-yl)phenyl]-2-pyridinyl]methyl]imidazol-2-one
CID 10183375
4-butyl-1-[1,4-di(propan-2-yl)pyrazol-5-yl]-3-[[5-[2-(2H-tetrazol-5-yl)phenyl]-2-pyridinyl]methyl]imidazol-2-one
CID 19384156
4-butyl-1-(1-ethyltetrazol-5-yl)-3-[[5-[2-(2H-tetrazol-5-yl)phenyl]-2-pyridinyl]methyl]imidazol-2-one
CID 19383744
4-butyl-1-[1-propan-2-yl-3-(trifluoromethyl)pyrrol-2-yl]-3-[[5-[2-(2H-tetrazol-5-yl)phenyl]-2-pyridinyl]methyl]imidazol-2-one
CID 19384055
4-butyl-1-(2-tert-butylphenyl)-3-[[5-[2-(2H-tetrazol-5-yl)phenyl]-2-pyridinyl]methyl]imidazol-2-one
CID 70279460
1-butyl-4-propyl-3-[[5-[2-(2H-tetrazol-5-yl)phenyl]-2-pyridinyl]methyl]imidazol-2-one
CID 18384951
4-butyl-1-(2-tert-butyl-1,2,4-triazol-3-yl)-3-[[5-[2-(2H-tetrazol-5-yl)phenyl]-2-pyridinyl]methyl]imidazol-2-one
CID 19383499
4-butyl-1-(2-fluoro-6-propan-2-ylphenyl)-3-[[5-[2-(2H-tetrazol-5-yl)phenyl]-2-pyridinyl]methyl]imidazol-2-one
CID 54357500
4-butyl-1-(3-chloro-1-methylpyrrol-2-yl)-3-[[6-[2-(2H-tetrazol-5-yl)phenyl]-3-pyridinyl]methyl]imidazol-2-one
CID 19383626
1-benzyl-4-propyl-3-[[5-[2-(2H-tetrazol-5-yl)phenyl]-2-pyridinyl]methyl]imidazol-2-one
CID 18384220

Frequently Asked Questions

What is the IUPAC name of 4-butyl-1-(3-chloro-1-propylpyrrol-2-yl)-3-[[5-[2-(2H-tetrazol-5-yl)phenyl]-2-pyridinyl]methyl]imidazol-2-one?
The IUPAC name of 4-butyl-1-(3-chloro-1-propylpyrrol-2-yl)-3-[[5-[2-(2H-tetrazol-5-yl)phenyl]-2-pyridinyl]methyl]imidazol-2-one (CID 19384197) is 4-butyl-1-(3-chloro-1-propylpyrrol-2-yl)-3-[[5-[2-(2H-tetrazol-5-yl)phenyl]-2-pyridinyl]methyl]imidazol-2-one.
What is the SMILES notation for 4-butyl-1-(3-chloro-1-propylpyrrol-2-yl)-3-[[5-[2-(2H-tetrazol-5-yl)phenyl]-2-pyridinyl]methyl]imidazol-2-one?
The canonical SMILES for 4-butyl-1-(3-chloro-1-propylpyrrol-2-yl)-3-[[5-[2-(2H-tetrazol-5-yl)phenyl]-2-pyridinyl]methyl]imidazol-2-one is CCCCc1cn(-c2c(Cl)ccn2CCC)c(=O)n1Cc1ccc(-c2ccccc2-c2nn[nH]n2)cn1.
What is the InChIKey of 4-butyl-1-(3-chloro-1-propylpyrrol-2-yl)-3-[[5-[2-(2H-tetrazol-5-yl)phenyl]-2-pyridinyl]methyl]imidazol-2-one?
The InChIKey is FMWYUVNSAKJOTR-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H29ClN8O/c1-3-5-8-21-18-36(26-24(28)13-15-34(26)14-4-2)27(37)35(21)17-20-12-11-19(16-29-20)22-9-6-7-10-23(22)25-30-32-33-31-25/h6-7,9-13,15-16,18H,3-5,8,14,17H2,1-2H3,(H,30,31,32,33).
What are the key properties of 4-butyl-1-(3-chloro-1-propylpyrrol-2-yl)-3-[[5-[2-(2H-tetrazol-5-yl)phenyl]-2-pyridinyl]methyl]imidazol-2-one?
4-butyl-1-(3-chloro-1-propylpyrrol-2-yl)-3-[[5-[2-(2H-tetrazol-5-yl)phenyl]-2-pyridinyl]methyl]imidazol-2-one has a molecular weight of 517.04 g/mol, XLogP of 5.14, 10 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-butyl-1-(3-chloro-1-propylpyrrol-2-yl)-3-[[5-[2-(2H-tetrazol-5-yl)phenyl]-2-pyridinyl]methyl]imidazol-2-one is sourced from PubChem (CID 19384197), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).