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

C30H31N7O3 — CID 54755554

IUPACN-[(S)-cyclohexyl(2H-tetrazol-5-yl)methyl]-5-(2,6-dimethoxyphenyl)-1-naphthalen-1-ylpyrazole-3-carboxamide
SMILESCOc1cccc(OC)c1-c1cc(C(=O)N[C@H](c2nn[nH]n2)C2CCCCC2)nn1-c1cccc2ccccc12
InChIInChI=1S/C30H31N7O3/c1-39-25-16-9-17-26(40-2)27(25)24-18-22(34-37(24)23-15-8-13-19-10-6-7-14-21(19)23)30(38)31-28(29-32-35-36-33-29)20-11-4-3-5-12-20/h6-10,13-18,20,28H,3-5,11-12H2,1-2H3,(H,31,38)(H,32,33,35,36)/t28-/m0/s1
InChIKeyAKFGSNKJYXSIIN-NDEPHWFRSA-N
MW537.62 g/mol
LogP5.27
Rot. Bonds8

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

N-[(S)-cyclohexyl(2H-tetrazol-5-yl)methyl]-5-(2,6-dimethoxyphenyl)-1-naphthalen-1-ylpyrazole-3-carboxamide (PubChem CID 54755554) has the molecular formula C30H31N7O3 and a molecular weight of 537.62 g/mol. Its IUPAC name is N-[(S)-cyclohexyl(2H-tetrazol-5-yl)methyl]-5-(2,6-dimethoxyphenyl)-1-naphthalen-1-ylpyrazole-3-carboxamide.

Molecular Properties

Compound NameN-[(S)-cyclohexyl(2H-tetrazol-5-yl)methyl]-5-(2,6-dimethoxyphenyl)-1-naphthalen-1-ylpyrazole-3-carboxamide
PubChem CID54755554
Molecular FormulaC30H31N7O3
Molecular Weight537.62 g/mol
Exact Mass537.25
IUPAC NameN-[(S)-cyclohexyl(2H-tetrazol-5-yl)methyl]-5-(2,6-dimethoxyphenyl)-1-naphthalen-1-ylpyrazole-3-carboxamide
SMILESCOc1cccc(OC)c1-c1cc(C(=O)N[C@H](c2nn[nH]n2)C2CCCCC2)nn1-c1cccc2ccccc12
InChIInChI=1S/C30H31N7O3/c1-39-25-16-9-17-26(40-2)27(25)24-18-22(34-37(24)23-15-8-13-19-10-6-7-14-21(19)23)30(38)31-28(29-32-35-36-33-29)20-11-4-3-5-12-20/h6-10,13-18,20,28H,3-5,11-12H2,1-2H3,(H,31,38)(H,32,33,35,36)/t28-/m0/s1
InChIKeyAKFGSNKJYXSIIN-NDEPHWFRSA-N
XLogP5.27
TPSA119.84 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500537.62
LogP ≤ 55.27
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of N-[(S)-cyclohexyl(2H-tetrazol-5-yl)methyl]-5-(2,6-dimethoxyphenyl)-1-naphthalen-1-ylpyrazole-3-carboxamide?
The IUPAC name of N-[(S)-cyclohexyl(2H-tetrazol-5-yl)methyl]-5-(2,6-dimethoxyphenyl)-1-naphthalen-1-ylpyrazole-3-carboxamide (CID 54755554) is N-[(S)-cyclohexyl(2H-tetrazol-5-yl)methyl]-5-(2,6-dimethoxyphenyl)-1-naphthalen-1-ylpyrazole-3-carboxamide.
What is the SMILES notation for N-[(S)-cyclohexyl(2H-tetrazol-5-yl)methyl]-5-(2,6-dimethoxyphenyl)-1-naphthalen-1-ylpyrazole-3-carboxamide?
The canonical SMILES for N-[(S)-cyclohexyl(2H-tetrazol-5-yl)methyl]-5-(2,6-dimethoxyphenyl)-1-naphthalen-1-ylpyrazole-3-carboxamide is COc1cccc(OC)c1-c1cc(C(=O)N[C@H](c2nn[nH]n2)C2CCCCC2)nn1-c1cccc2ccccc12.
What is the InChIKey of N-[(S)-cyclohexyl(2H-tetrazol-5-yl)methyl]-5-(2,6-dimethoxyphenyl)-1-naphthalen-1-ylpyrazole-3-carboxamide?
The InChIKey is AKFGSNKJYXSIIN-NDEPHWFRSA-N. The full InChI is InChI=1S/C30H31N7O3/c1-39-25-16-9-17-26(40-2)27(25)24-18-22(34-37(24)23-15-8-13-19-10-6-7-14-21(19)23)30(38)31-28(29-32-35-36-33-29)20-11-4-3-5-12-20/h6-10,13-18,20,28H,3-5,11-12H2,1-2H3,(H,31,38)(H,32,33,35,36)/t28-/m0/s1.
What are the key properties of N-[(S)-cyclohexyl(2H-tetrazol-5-yl)methyl]-5-(2,6-dimethoxyphenyl)-1-naphthalen-1-ylpyrazole-3-carboxamide?
N-[(S)-cyclohexyl(2H-tetrazol-5-yl)methyl]-5-(2,6-dimethoxyphenyl)-1-naphthalen-1-ylpyrazole-3-carboxamide has a molecular weight of 537.62 g/mol, XLogP of 5.27, 8 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(S)-cyclohexyl(2H-tetrazol-5-yl)methyl]-5-(2,6-dimethoxyphenyl)-1-naphthalen-1-ylpyrazole-3-carboxamide is sourced from PubChem (CID 54755554), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).