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

C28H31N9O3 — CID 67797648

IUPACmethyl 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
SMILESCCCCc1cn(-c2c(C(=O)OC)cnn2C(C)C)c(=O)n1Cc1ccc(-c2ccccc2-c2nn[nH]n2)nc1
InChIInChI=1S/C28H31N9O3/c1-5-6-9-20-17-36(26-23(27(38)40-4)15-30-37(26)18(2)3)28(39)35(20)16-19-12-13-24(29-14-19)21-10-7-8-11-22(21)25-31-33-34-32-25/h7-8,10-15,17-18H,5-6,9,16H2,1-4H3,(H,31,32,33,34)
InChIKeyCYVODPYHPNXRRU-UHFFFAOYSA-N
MW541.62 g/mol
LogP3.84
Rot. Bonds10

About 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

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 (PubChem CID 67797648) has the molecular formula C28H31N9O3 and a molecular weight of 541.62 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-propan-2-ylpyrazole-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-propan-2-ylpyrazole-4-carboxylate
PubChem CID67797648
Molecular FormulaC28H31N9O3
Molecular Weight541.62 g/mol
Exact Mass541.25
IUPAC Namemethyl 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
SMILESCCCCc1cn(-c2c(C(=O)OC)cnn2C(C)C)c(=O)n1Cc1ccc(-c2ccccc2-c2nn[nH]n2)nc1
InChIInChI=1S/C28H31N9O3/c1-5-6-9-20-17-36(26-23(27(38)40-4)15-30-37(26)18(2)3)28(39)35(20)16-19-12-13-24(29-14-19)21-10-7-8-11-22(21)25-31-33-34-32-25/h7-8,10-15,17-18H,5-6,9,16H2,1-4H3,(H,31,32,33,34)
InChIKeyCYVODPYHPNXRRU-UHFFFAOYSA-N
XLogP3.84
TPSA138.40 Ų
H-Bond Donors1
H-Bond Acceptors11
Rotatable Bonds10
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500541.62
LogP ≤ 53.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1011

Analyze 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 with MolForge

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Launch Full Analysis

Related Compounds

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
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-(3-chloro-1-propan-2-ylpyrrol-2-yl)-3-[[6-[2-(2H-tetrazol-5-yl)phenyl]-3-pyridinyl]methyl]imidazol-2-one
CID 19383726
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
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-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-(3-chloro-1-methylpyrrol-2-yl)-3-[[6-[2-(2H-tetrazol-5-yl)phenyl]-3-pyridinyl]methyl]imidazol-2-one
CID 19383626
4-butyl-1-(1-ethylpyrrol-2-yl)-3-[[6-[2-(2H-tetrazol-5-yl)phenyl]-3-pyridinyl]methyl]imidazol-2-one
CID 15293155
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-[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-[1,4-di(propan-2-yl)pyrazol-5-yl]-3-[[5-[2-(2H-tetrazol-5-yl)phenyl]-2-pyridinyl]methyl]imidazol-2-one
CID 19384156

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-propan-2-ylpyrazole-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-propan-2-ylpyrazole-4-carboxylate (CID 67797648) is 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.
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-propan-2-ylpyrazole-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-propan-2-ylpyrazole-4-carboxylate is CCCCc1cn(-c2c(C(=O)OC)cnn2C(C)C)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-propan-2-ylpyrazole-4-carboxylate?
The InChIKey is CYVODPYHPNXRRU-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H31N9O3/c1-5-6-9-20-17-36(26-23(27(38)40-4)15-30-37(26)18(2)3)28(39)35(20)16-19-12-13-24(29-14-19)21-10-7-8-11-22(21)25-31-33-34-32-25/h7-8,10-15,17-18H,5-6,9,16H2,1-4H3,(H,31,32,33,34).
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-propan-2-ylpyrazole-4-carboxylate?
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 has a molecular weight of 541.62 g/mol, XLogP of 3.84, 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-propan-2-ylpyrazole-4-carboxylate is sourced from PubChem (CID 67797648), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).