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

C24H26N6O2 — CID 10622529

IUPACmethyl 1-butyl-5-methyl-3-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]pyrazole-4-carboxylate
SMILESCCCCn1nc(Cc2ccc(-c3ccccc3-c3nn[nH]n3)cc2)c(C(=O)OC)c1C
InChIInChI=1S/C24H26N6O2/c1-4-5-14-30-16(2)22(24(31)32-3)21(27-30)15-17-10-12-18(13-11-17)19-8-6-7-9-20(19)23-25-28-29-26-23/h6-13H,4-5,14-15H2,1-3H3,(H,25,26,28,29)
InChIKeyDDHUBKWTNGLKGW-UHFFFAOYSA-N
MW430.51 g/mol
LogP4.22
Rot. Bonds8

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

methyl 1-butyl-5-methyl-3-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]pyrazole-4-carboxylate (PubChem CID 10622529) has the molecular formula C24H26N6O2 and a molecular weight of 430.51 g/mol. Its IUPAC name is methyl 1-butyl-5-methyl-3-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]pyrazole-4-carboxylate.

Molecular Properties

Compound Namemethyl 1-butyl-5-methyl-3-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]pyrazole-4-carboxylate
PubChem CID10622529
Molecular FormulaC24H26N6O2
Molecular Weight430.51 g/mol
Exact Mass430.21
IUPAC Namemethyl 1-butyl-5-methyl-3-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]pyrazole-4-carboxylate
SMILESCCCCn1nc(Cc2ccc(-c3ccccc3-c3nn[nH]n3)cc2)c(C(=O)OC)c1C
InChIInChI=1S/C24H26N6O2/c1-4-5-14-30-16(2)22(24(31)32-3)21(27-30)15-17-10-12-18(13-11-17)19-8-6-7-9-20(19)23-25-28-29-26-23/h6-13H,4-5,14-15H2,1-3H3,(H,25,26,28,29)
InChIKeyDDHUBKWTNGLKGW-UHFFFAOYSA-N
XLogP4.22
TPSA98.58 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500430.51
LogP ≤ 54.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

methyl 2-butyl-5-ethyl-3-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]-1,5-dihydropyrazole-4-carboxylate
CID 67756349
1-butyl-3-propyl-5-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]pyrazole-4-carboxylic acid
CID 10623164
1-butyl-3-propan-2-yl-5-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]pyrazole-4-carboxamide
CID 10575246
5-methyl-3-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]-1-(2,2,2-trifluoroethyl)pyrazole-4-carboxylic acid
CID 10789306
5-[2-[4-[(5-ethyl-2-hexyl-1,2,4-triazol-3-yl)methyl]phenyl]phenyl]-2H-tetrazole
CID 19750559
methyl 6-methyl-2-propyl-4-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methoxy]pyridine-3-carboxylate
CID 14950504
[2-butyl-5-methyl-3-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]-1,5-dihydropyrazol-4-yl]methanol
CID 67756712
methyl 2-[[3-butyl-5-oxo-4-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]-1,2,4-triazol-1-yl]methyl]benzoate
CID 19939367
ethyl 3-butyl-1-(2-methylphenyl)-4-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]pyrazole-5-carboxylate
CID 14971680
5-[2-[4-[[5-(1,1-difluoropropyl)-2-hexyl-1,2,4-triazol-3-yl]methyl]phenyl]phenyl]-2H-tetrazole
CID 19750068
N-butyl-1-(2,2-dimethylpropyl)-5-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]-1,2,4-triazole-3-carboxamide
CID 67917661
2-hexyl-5-propyl-4-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]-1,2,4-triazol-3-one
CID 70201968

Frequently Asked Questions

What is the IUPAC name of methyl 1-butyl-5-methyl-3-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]pyrazole-4-carboxylate?
The IUPAC name of methyl 1-butyl-5-methyl-3-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]pyrazole-4-carboxylate (CID 10622529) is methyl 1-butyl-5-methyl-3-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]pyrazole-4-carboxylate.
What is the SMILES notation for methyl 1-butyl-5-methyl-3-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]pyrazole-4-carboxylate?
The canonical SMILES for methyl 1-butyl-5-methyl-3-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]pyrazole-4-carboxylate is CCCCn1nc(Cc2ccc(-c3ccccc3-c3nn[nH]n3)cc2)c(C(=O)OC)c1C.
What is the InChIKey of methyl 1-butyl-5-methyl-3-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]pyrazole-4-carboxylate?
The InChIKey is DDHUBKWTNGLKGW-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H26N6O2/c1-4-5-14-30-16(2)22(24(31)32-3)21(27-30)15-17-10-12-18(13-11-17)19-8-6-7-9-20(19)23-25-28-29-26-23/h6-13H,4-5,14-15H2,1-3H3,(H,25,26,28,29).
What are the key properties of methyl 1-butyl-5-methyl-3-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]pyrazole-4-carboxylate?
methyl 1-butyl-5-methyl-3-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]pyrazole-4-carboxylate has a molecular weight of 430.51 g/mol, XLogP of 4.22, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 1-butyl-5-methyl-3-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]pyrazole-4-carboxylate is sourced from PubChem (CID 10622529), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).