methyl 5-[4-butyl-2-oxo-3-[[6-[2-(2H-tetrazol-5-yl)phenyl]-3-pyridinyl]methyl]imidazol-1-yl]-1-ethylpyrazole-4-carboxylate

C27H29N9O3 — CID 19383998

IUPACmethyl 5-[4-butyl-2-oxo-3-[[6-[2-(2H-tetrazol-5-yl)phenyl]-3-pyridinyl]methyl]imidazol-1-yl]-1-ethylpyrazole-4-carboxylate
SMILESCCCCc1cn(-c2c(C(=O)OC)cnn2CC)c(=O)n1Cc1ccc(-c2ccccc2-c2nn[nH]n2)nc1
InChIInChI=1S/C27H29N9O3/c1-4-6-9-19-17-35(25-22(26(37)39-3)15-29-36(25)5-2)27(38)34(19)16-18-12-13-23(28-14-18)20-10-7-8-11-21(20)24-30-32-33-31-24/h7-8,10-15,17H,4-6,9,16H2,1-3H3,(H,30,31,32,33)
InChIKeyOWQSDFMNVONWQP-UHFFFAOYSA-N
MW527.59 g/mol
LogP3.28
Rot. Bonds10

About methyl 5-[4-butyl-2-oxo-3-[[6-[2-(2H-tetrazol-5-yl)phenyl]-3-pyridinyl]methyl]imidazol-1-yl]-1-ethylpyrazole-4-carboxylate

methyl 5-[4-butyl-2-oxo-3-[[6-[2-(2H-tetrazol-5-yl)phenyl]-3-pyridinyl]methyl]imidazol-1-yl]-1-ethylpyrazole-4-carboxylate (PubChem CID 19383998) has the molecular formula C27H29N9O3 and a molecular weight of 527.59 g/mol. Its IUPAC name is methyl 5-[4-butyl-2-oxo-3-[[6-[2-(2H-tetrazol-5-yl)phenyl]-3-pyridinyl]methyl]imidazol-1-yl]-1-ethylpyrazole-4-carboxylate.

Molecular Properties

Compound Namemethyl 5-[4-butyl-2-oxo-3-[[6-[2-(2H-tetrazol-5-yl)phenyl]-3-pyridinyl]methyl]imidazol-1-yl]-1-ethylpyrazole-4-carboxylate
PubChem CID19383998
Molecular FormulaC27H29N9O3
Molecular Weight527.59 g/mol
Exact Mass527.24
IUPAC Namemethyl 5-[4-butyl-2-oxo-3-[[6-[2-(2H-tetrazol-5-yl)phenyl]-3-pyridinyl]methyl]imidazol-1-yl]-1-ethylpyrazole-4-carboxylate
SMILESCCCCc1cn(-c2c(C(=O)OC)cnn2CC)c(=O)n1Cc1ccc(-c2ccccc2-c2nn[nH]n2)nc1
InChIInChI=1S/C27H29N9O3/c1-4-6-9-19-17-35(25-22(26(37)39-3)15-29-36(25)5-2)27(38)34(19)16-18-12-13-23(28-14-18)20-10-7-8-11-21(20)24-30-32-33-31-24/h7-8,10-15,17H,4-6,9,16H2,1-3H3,(H,30,31,32,33)
InChIKeyOWQSDFMNVONWQP-UHFFFAOYSA-N
XLogP3.28
TPSA138.40 Ų
H-Bond Donors1
H-Bond Acceptors11
Rotatable Bonds10
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500527.59
LogP ≤ 53.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1011

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Related Compounds

methyl 5-[4-butyl-2-oxo-3-[[6-[2-(2H-tetrazol-5-yl)phenyl]-3-pyridinyl]methyl]imidazol-1-yl]-1-propan-2-ylpyrazole-4-carboxylate
CID 67797648
1-(3-acetyl-1-propan-2-ylpyrrol-2-yl)-4-butyl-3-[[6-[2-(2H-tetrazol-5-yl)phenyl]-3-pyridinyl]methyl]imidazol-2-one
CID 19383715
2-[4-butyl-2-oxo-3-[[6-[2-(2H-tetrazol-5-yl)phenyl]-3-pyridinyl]methyl]imidazol-1-yl]-1-methylpyrrole-3-carboxylic acid
CID 19384128
4-butyl-1-[1-ethyl-3-(trifluoromethyl)pyrrol-2-yl]-3-[[6-[2-(2H-tetrazol-5-yl)phenyl]-3-pyridinyl]methyl]imidazol-2-one
CID 19383410
4-butyl-1-(1-ethylpyrrol-2-yl)-3-[[6-[2-(2H-tetrazol-5-yl)phenyl]-3-pyridinyl]methyl]imidazol-2-one
CID 15293155
1-(2-acetyl-6-methylphenyl)-4-butyl-3-[[6-[2-(2H-tetrazol-5-yl)phenyl]-3-pyridinyl]methyl]imidazol-2-one
CID 70279000
4-butyl-1-(3-chloro-1-propan-2-ylpyrrol-2-yl)-3-[[6-[2-(2H-tetrazol-5-yl)phenyl]-3-pyridinyl]methyl]imidazol-2-one
CID 19383726
4-butyl-1-[2-(2-methylpropyl)pyrazol-3-yl]-3-[[6-[2-(2H-tetrazol-5-yl)phenyl]-3-pyridinyl]methyl]imidazol-2-one
CID 19384050
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
2-[4-butyl-2-oxo-3-[[6-[2-(2H-tetrazol-5-yl)phenyl]-3-pyridinyl]methyl]imidazol-1-yl]-1-propan-2-ylpyrrole-3-carbaldehyde
CID 19383648
4-butyl-1-(3-propan-2-yl-1-propylpyrrol-2-yl)-3-[[6-[2-(2H-tetrazol-5-yl)phenyl]-3-pyridinyl]methyl]imidazol-2-one
CID 19383672
4-butyl-1-(2-hydroxycyclopropyl)-3-[[6-[2-(2H-tetrazol-5-yl)phenyl]-3-pyridinyl]methyl]imidazol-2-one
CID 139681560

Frequently Asked Questions

What is the IUPAC name of methyl 5-[4-butyl-2-oxo-3-[[6-[2-(2H-tetrazol-5-yl)phenyl]-3-pyridinyl]methyl]imidazol-1-yl]-1-ethylpyrazole-4-carboxylate?
The IUPAC name of methyl 5-[4-butyl-2-oxo-3-[[6-[2-(2H-tetrazol-5-yl)phenyl]-3-pyridinyl]methyl]imidazol-1-yl]-1-ethylpyrazole-4-carboxylate (CID 19383998) is methyl 5-[4-butyl-2-oxo-3-[[6-[2-(2H-tetrazol-5-yl)phenyl]-3-pyridinyl]methyl]imidazol-1-yl]-1-ethylpyrazole-4-carboxylate.
What is the SMILES notation for methyl 5-[4-butyl-2-oxo-3-[[6-[2-(2H-tetrazol-5-yl)phenyl]-3-pyridinyl]methyl]imidazol-1-yl]-1-ethylpyrazole-4-carboxylate?
The canonical SMILES for methyl 5-[4-butyl-2-oxo-3-[[6-[2-(2H-tetrazol-5-yl)phenyl]-3-pyridinyl]methyl]imidazol-1-yl]-1-ethylpyrazole-4-carboxylate is CCCCc1cn(-c2c(C(=O)OC)cnn2CC)c(=O)n1Cc1ccc(-c2ccccc2-c2nn[nH]n2)nc1.
What is the InChIKey of methyl 5-[4-butyl-2-oxo-3-[[6-[2-(2H-tetrazol-5-yl)phenyl]-3-pyridinyl]methyl]imidazol-1-yl]-1-ethylpyrazole-4-carboxylate?
The InChIKey is OWQSDFMNVONWQP-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H29N9O3/c1-4-6-9-19-17-35(25-22(26(37)39-3)15-29-36(25)5-2)27(38)34(19)16-18-12-13-23(28-14-18)20-10-7-8-11-21(20)24-30-32-33-31-24/h7-8,10-15,17H,4-6,9,16H2,1-3H3,(H,30,31,32,33).
What are the key properties of methyl 5-[4-butyl-2-oxo-3-[[6-[2-(2H-tetrazol-5-yl)phenyl]-3-pyridinyl]methyl]imidazol-1-yl]-1-ethylpyrazole-4-carboxylate?
methyl 5-[4-butyl-2-oxo-3-[[6-[2-(2H-tetrazol-5-yl)phenyl]-3-pyridinyl]methyl]imidazol-1-yl]-1-ethylpyrazole-4-carboxylate has a molecular weight of 527.59 g/mol, XLogP of 3.28, 10 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 5-[4-butyl-2-oxo-3-[[6-[2-(2H-tetrazol-5-yl)phenyl]-3-pyridinyl]methyl]imidazol-1-yl]-1-ethylpyrazole-4-carboxylate is sourced from PubChem (CID 19383998), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).