ethyl 3-butyl-1-pyridin-2-yl-4-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]pyrazole-5-carboxylate

C29H29N7O2 — CID 14971686

IUPACethyl 3-butyl-1-pyridin-2-yl-4-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]pyrazole-5-carboxylate
SMILESCCCCc1nn(-c2ccccn2)c(C(=O)OCC)c1Cc1ccc(-c2ccccc2-c2nn[nH]n2)cc1
InChIInChI=1S/C29H29N7O2/c1-3-5-12-25-24(27(29(37)38-4-2)36(33-25)26-13-8-9-18-30-26)19-20-14-16-21(17-15-20)22-10-6-7-11-23(22)28-31-34-35-32-28/h6-11,13-18H,3-5,12,19H2,1-2H3,(H,31,32,34,35)
InChIKeyOUKDNXWAPUNLTN-UHFFFAOYSA-N
MW507.60 g/mol
LogP5.22
Rot. Bonds10

About ethyl 3-butyl-1-pyridin-2-yl-4-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]pyrazole-5-carboxylate

ethyl 3-butyl-1-pyridin-2-yl-4-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]pyrazole-5-carboxylate (PubChem CID 14971686) has the molecular formula C29H29N7O2 and a molecular weight of 507.60 g/mol. Its IUPAC name is ethyl 3-butyl-1-pyridin-2-yl-4-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]pyrazole-5-carboxylate.

Molecular Properties

Compound Nameethyl 3-butyl-1-pyridin-2-yl-4-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]pyrazole-5-carboxylate
PubChem CID14971686
Molecular FormulaC29H29N7O2
Molecular Weight507.60 g/mol
Exact Mass507.24
IUPAC Nameethyl 3-butyl-1-pyridin-2-yl-4-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]pyrazole-5-carboxylate
SMILESCCCCc1nn(-c2ccccn2)c(C(=O)OCC)c1Cc1ccc(-c2ccccc2-c2nn[nH]n2)cc1
InChIInChI=1S/C29H29N7O2/c1-3-5-12-25-24(27(29(37)38-4-2)36(33-25)26-13-8-9-18-30-26)19-20-14-16-21(17-15-20)22-10-6-7-11-23(22)28-31-34-35-32-28/h6-11,13-18H,3-5,12,19H2,1-2H3,(H,31,32,34,35)
InChIKeyOUKDNXWAPUNLTN-UHFFFAOYSA-N
XLogP5.22
TPSA111.47 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500507.60
LogP ≤ 55.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of ethyl 3-butyl-1-pyridin-2-yl-4-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]pyrazole-5-carboxylate?
The IUPAC name of ethyl 3-butyl-1-pyridin-2-yl-4-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]pyrazole-5-carboxylate (CID 14971686) is ethyl 3-butyl-1-pyridin-2-yl-4-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]pyrazole-5-carboxylate.
What is the SMILES notation for ethyl 3-butyl-1-pyridin-2-yl-4-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]pyrazole-5-carboxylate?
The canonical SMILES for ethyl 3-butyl-1-pyridin-2-yl-4-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]pyrazole-5-carboxylate is CCCCc1nn(-c2ccccn2)c(C(=O)OCC)c1Cc1ccc(-c2ccccc2-c2nn[nH]n2)cc1.
What is the InChIKey of ethyl 3-butyl-1-pyridin-2-yl-4-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]pyrazole-5-carboxylate?
The InChIKey is OUKDNXWAPUNLTN-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H29N7O2/c1-3-5-12-25-24(27(29(37)38-4-2)36(33-25)26-13-8-9-18-30-26)19-20-14-16-21(17-15-20)22-10-6-7-11-23(22)28-31-34-35-32-28/h6-11,13-18H,3-5,12,19H2,1-2H3,(H,31,32,34,35).
What are the key properties of ethyl 3-butyl-1-pyridin-2-yl-4-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]pyrazole-5-carboxylate?
ethyl 3-butyl-1-pyridin-2-yl-4-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]pyrazole-5-carboxylate has a molecular weight of 507.60 g/mol, XLogP of 5.22, 10 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-butyl-1-pyridin-2-yl-4-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]pyrazole-5-carboxylate is sourced from PubChem (CID 14971686), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).