5-(2,6-dimethoxyphenyl)-N-[(1S)-3-methyl-1-(2H-tetrazol-5-yl)butyl]-1-naphthalen-1-ylpyrazole-3-carboxamide

C28H29N7O3 — CID 54755553

IUPAC5-(2,6-dimethoxyphenyl)-N-[(1S)-3-methyl-1-(2H-tetrazol-5-yl)butyl]-1-naphthalen-1-ylpyrazole-3-carboxamide
SMILESCOc1cccc(OC)c1-c1cc(C(=O)N[C@@H](CC(C)C)c2nn[nH]n2)nn1-c1cccc2ccccc12
InChIInChI=1S/C28H29N7O3/c1-17(2)15-20(27-30-33-34-31-27)29-28(36)21-16-23(26-24(37-3)13-8-14-25(26)38-4)35(32-21)22-12-7-10-18-9-5-6-11-19(18)22/h5-14,16-17,20H,15H2,1-4H3,(H,29,36)(H,30,31,33,34)/t20-/m0/s1
InChIKeyIEFJBXAZOIWJLR-FQEVSTJZSA-N
MW511.59 g/mol
LogP4.74
Rot. Bonds9

About 5-(2,6-dimethoxyphenyl)-N-[(1S)-3-methyl-1-(2H-tetrazol-5-yl)butyl]-1-naphthalen-1-ylpyrazole-3-carboxamide

5-(2,6-dimethoxyphenyl)-N-[(1S)-3-methyl-1-(2H-tetrazol-5-yl)butyl]-1-naphthalen-1-ylpyrazole-3-carboxamide (PubChem CID 54755553) has the molecular formula C28H29N7O3 and a molecular weight of 511.59 g/mol. Its IUPAC name is 5-(2,6-dimethoxyphenyl)-N-[(1S)-3-methyl-1-(2H-tetrazol-5-yl)butyl]-1-naphthalen-1-ylpyrazole-3-carboxamide.

Molecular Properties

Compound Name5-(2,6-dimethoxyphenyl)-N-[(1S)-3-methyl-1-(2H-tetrazol-5-yl)butyl]-1-naphthalen-1-ylpyrazole-3-carboxamide
PubChem CID54755553
Molecular FormulaC28H29N7O3
Molecular Weight511.59 g/mol
Exact Mass511.23
IUPAC Name5-(2,6-dimethoxyphenyl)-N-[(1S)-3-methyl-1-(2H-tetrazol-5-yl)butyl]-1-naphthalen-1-ylpyrazole-3-carboxamide
SMILESCOc1cccc(OC)c1-c1cc(C(=O)N[C@@H](CC(C)C)c2nn[nH]n2)nn1-c1cccc2ccccc12
InChIInChI=1S/C28H29N7O3/c1-17(2)15-20(27-30-33-34-31-27)29-28(36)21-16-23(26-24(37-3)13-8-14-25(26)38-4)35(32-21)22-12-7-10-18-9-5-6-11-19(18)22/h5-14,16-17,20H,15H2,1-4H3,(H,29,36)(H,30,31,33,34)/t20-/m0/s1
InChIKeyIEFJBXAZOIWJLR-FQEVSTJZSA-N
XLogP4.74
TPSA119.84 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500511.59
LogP ≤ 54.74
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 5-(2,6-dimethoxyphenyl)-N-[(1S)-3-methyl-1-(2H-tetrazol-5-yl)butyl]-1-naphthalen-1-ylpyrazole-3-carboxamide?
The IUPAC name of 5-(2,6-dimethoxyphenyl)-N-[(1S)-3-methyl-1-(2H-tetrazol-5-yl)butyl]-1-naphthalen-1-ylpyrazole-3-carboxamide (CID 54755553) is 5-(2,6-dimethoxyphenyl)-N-[(1S)-3-methyl-1-(2H-tetrazol-5-yl)butyl]-1-naphthalen-1-ylpyrazole-3-carboxamide.
What is the SMILES notation for 5-(2,6-dimethoxyphenyl)-N-[(1S)-3-methyl-1-(2H-tetrazol-5-yl)butyl]-1-naphthalen-1-ylpyrazole-3-carboxamide?
The canonical SMILES for 5-(2,6-dimethoxyphenyl)-N-[(1S)-3-methyl-1-(2H-tetrazol-5-yl)butyl]-1-naphthalen-1-ylpyrazole-3-carboxamide is COc1cccc(OC)c1-c1cc(C(=O)N[C@@H](CC(C)C)c2nn[nH]n2)nn1-c1cccc2ccccc12.
What is the InChIKey of 5-(2,6-dimethoxyphenyl)-N-[(1S)-3-methyl-1-(2H-tetrazol-5-yl)butyl]-1-naphthalen-1-ylpyrazole-3-carboxamide?
The InChIKey is IEFJBXAZOIWJLR-FQEVSTJZSA-N. The full InChI is InChI=1S/C28H29N7O3/c1-17(2)15-20(27-30-33-34-31-27)29-28(36)21-16-23(26-24(37-3)13-8-14-25(26)38-4)35(32-21)22-12-7-10-18-9-5-6-11-19(18)22/h5-14,16-17,20H,15H2,1-4H3,(H,29,36)(H,30,31,33,34)/t20-/m0/s1.
What are the key properties of 5-(2,6-dimethoxyphenyl)-N-[(1S)-3-methyl-1-(2H-tetrazol-5-yl)butyl]-1-naphthalen-1-ylpyrazole-3-carboxamide?
5-(2,6-dimethoxyphenyl)-N-[(1S)-3-methyl-1-(2H-tetrazol-5-yl)butyl]-1-naphthalen-1-ylpyrazole-3-carboxamide has a molecular weight of 511.59 g/mol, XLogP of 4.74, 9 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(2,6-dimethoxyphenyl)-N-[(1S)-3-methyl-1-(2H-tetrazol-5-yl)butyl]-1-naphthalen-1-ylpyrazole-3-carboxamide is sourced from PubChem (CID 54755553), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).