N-[(4R)-3,4-dihydro-2H-chromen-4-yl]-3-(2,4-dimethoxyphenyl)-1-phenylpyrazole-4-carboxamide

C27H25N3O4 — CID 31361863

IUPACN-[(4R)-3,4-dihydro-2H-chromen-4-yl]-3-(2,4-dimethoxyphenyl)-1-phenylpyrazole-4-carboxamide
SMILESCOc1ccc(-c2nn(-c3ccccc3)cc2C(=O)N[C@@H]2CCOc3ccccc32)c(OC)c1
InChIInChI=1S/C27H25N3O4/c1-32-19-12-13-21(25(16-19)33-2)26-22(17-30(29-26)18-8-4-3-5-9-18)27(31)28-23-14-15-34-24-11-7-6-10-20(23)24/h3-13,16-17,23H,14-15H2,1-2H3,(H,28,31)/t23-/m1/s1
InChIKeyDWPCZIGNETYWLF-HSZRJFAPSA-N
MW455.51 g/mol
LogP4.81
Rot. Bonds6

About N-[(4R)-3,4-dihydro-2H-chromen-4-yl]-3-(2,4-dimethoxyphenyl)-1-phenylpyrazole-4-carboxamide

N-[(4R)-3,4-dihydro-2H-chromen-4-yl]-3-(2,4-dimethoxyphenyl)-1-phenylpyrazole-4-carboxamide (PubChem CID 31361863) has the molecular formula C27H25N3O4 and a molecular weight of 455.51 g/mol. Its IUPAC name is N-[(4R)-3,4-dihydro-2H-chromen-4-yl]-3-(2,4-dimethoxyphenyl)-1-phenylpyrazole-4-carboxamide.

Molecular Properties

Compound NameN-[(4R)-3,4-dihydro-2H-chromen-4-yl]-3-(2,4-dimethoxyphenyl)-1-phenylpyrazole-4-carboxamide
PubChem CID31361863
Molecular FormulaC27H25N3O4
Molecular Weight455.51 g/mol
Exact Mass455.18
IUPAC NameN-[(4R)-3,4-dihydro-2H-chromen-4-yl]-3-(2,4-dimethoxyphenyl)-1-phenylpyrazole-4-carboxamide
SMILESCOc1ccc(-c2nn(-c3ccccc3)cc2C(=O)N[C@@H]2CCOc3ccccc32)c(OC)c1
InChIInChI=1S/C27H25N3O4/c1-32-19-12-13-21(25(16-19)33-2)26-22(17-30(29-26)18-8-4-3-5-9-18)27(31)28-23-14-15-34-24-11-7-6-10-20(23)24/h3-13,16-17,23H,14-15H2,1-2H3,(H,28,31)/t23-/m1/s1
InChIKeyDWPCZIGNETYWLF-HSZRJFAPSA-N
XLogP4.81
TPSA74.61 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500455.51
LogP ≤ 54.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

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Frequently Asked Questions

What is the IUPAC name of N-[(4R)-3,4-dihydro-2H-chromen-4-yl]-3-(2,4-dimethoxyphenyl)-1-phenylpyrazole-4-carboxamide?
The IUPAC name of N-[(4R)-3,4-dihydro-2H-chromen-4-yl]-3-(2,4-dimethoxyphenyl)-1-phenylpyrazole-4-carboxamide (CID 31361863) is N-[(4R)-3,4-dihydro-2H-chromen-4-yl]-3-(2,4-dimethoxyphenyl)-1-phenylpyrazole-4-carboxamide.
What is the SMILES notation for N-[(4R)-3,4-dihydro-2H-chromen-4-yl]-3-(2,4-dimethoxyphenyl)-1-phenylpyrazole-4-carboxamide?
The canonical SMILES for N-[(4R)-3,4-dihydro-2H-chromen-4-yl]-3-(2,4-dimethoxyphenyl)-1-phenylpyrazole-4-carboxamide is COc1ccc(-c2nn(-c3ccccc3)cc2C(=O)N[C@@H]2CCOc3ccccc32)c(OC)c1.
What is the InChIKey of N-[(4R)-3,4-dihydro-2H-chromen-4-yl]-3-(2,4-dimethoxyphenyl)-1-phenylpyrazole-4-carboxamide?
The InChIKey is DWPCZIGNETYWLF-HSZRJFAPSA-N. The full InChI is InChI=1S/C27H25N3O4/c1-32-19-12-13-21(25(16-19)33-2)26-22(17-30(29-26)18-8-4-3-5-9-18)27(31)28-23-14-15-34-24-11-7-6-10-20(23)24/h3-13,16-17,23H,14-15H2,1-2H3,(H,28,31)/t23-/m1/s1.
What are the key properties of N-[(4R)-3,4-dihydro-2H-chromen-4-yl]-3-(2,4-dimethoxyphenyl)-1-phenylpyrazole-4-carboxamide?
N-[(4R)-3,4-dihydro-2H-chromen-4-yl]-3-(2,4-dimethoxyphenyl)-1-phenylpyrazole-4-carboxamide has a molecular weight of 455.51 g/mol, XLogP of 4.81, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(4R)-3,4-dihydro-2H-chromen-4-yl]-3-(2,4-dimethoxyphenyl)-1-phenylpyrazole-4-carboxamide is sourced from PubChem (CID 31361863), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).