N-(3,4-dihydro-1H-isochromen-3-ylmethyl)-3-(2,5-dimethoxyphenyl)-N-methyl-1H-pyrazole-5-carboxamide

C23H25N3O4 — CID 90635579

IUPACN-(3,4-dihydro-1H-isochromen-3-ylmethyl)-3-(2,5-dimethoxyphenyl)-N-methyl-1H-pyrazole-5-carboxamide
SMILESCOc1ccc(OC)c(-c2cc(C(=O)N(C)CC3Cc4ccccc4CO3)[nH]n2)c1
InChIInChI=1S/C23H25N3O4/c1-26(13-18-10-15-6-4-5-7-16(15)14-30-18)23(27)21-12-20(24-25-21)19-11-17(28-2)8-9-22(19)29-3/h4-9,11-12,18H,10,13-14H2,1-3H3,(H,24,25)
InChIKeyVTTRJBIPQITGJC-UHFFFAOYSA-N
MW407.47 g/mol
LogP3.31
Rot. Bonds6

About N-(3,4-dihydro-1H-isochromen-3-ylmethyl)-3-(2,5-dimethoxyphenyl)-N-methyl-1H-pyrazole-5-carboxamide

N-(3,4-dihydro-1H-isochromen-3-ylmethyl)-3-(2,5-dimethoxyphenyl)-N-methyl-1H-pyrazole-5-carboxamide (PubChem CID 90635579) has the molecular formula C23H25N3O4 and a molecular weight of 407.47 g/mol. Its IUPAC name is N-(3,4-dihydro-1H-isochromen-3-ylmethyl)-3-(2,5-dimethoxyphenyl)-N-methyl-1H-pyrazole-5-carboxamide.

Molecular Properties

Compound NameN-(3,4-dihydro-1H-isochromen-3-ylmethyl)-3-(2,5-dimethoxyphenyl)-N-methyl-1H-pyrazole-5-carboxamide
PubChem CID90635579
Molecular FormulaC23H25N3O4
Molecular Weight407.47 g/mol
Exact Mass407.18
IUPAC NameN-(3,4-dihydro-1H-isochromen-3-ylmethyl)-3-(2,5-dimethoxyphenyl)-N-methyl-1H-pyrazole-5-carboxamide
SMILESCOc1ccc(OC)c(-c2cc(C(=O)N(C)CC3Cc4ccccc4CO3)[nH]n2)c1
InChIInChI=1S/C23H25N3O4/c1-26(13-18-10-15-6-4-5-7-16(15)14-30-18)23(27)21-12-20(24-25-21)19-11-17(28-2)8-9-22(19)29-3/h4-9,11-12,18H,10,13-14H2,1-3H3,(H,24,25)
InChIKeyVTTRJBIPQITGJC-UHFFFAOYSA-N
XLogP3.31
TPSA76.68 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500407.47
LogP ≤ 53.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-(3,4-dihydro-1H-isochromen-3-ylmethyl)-3-(2,5-dimethoxyphenyl)-N-methyl-1H-pyrazole-5-carboxamide?
The IUPAC name of N-(3,4-dihydro-1H-isochromen-3-ylmethyl)-3-(2,5-dimethoxyphenyl)-N-methyl-1H-pyrazole-5-carboxamide (CID 90635579) is N-(3,4-dihydro-1H-isochromen-3-ylmethyl)-3-(2,5-dimethoxyphenyl)-N-methyl-1H-pyrazole-5-carboxamide.
What is the SMILES notation for N-(3,4-dihydro-1H-isochromen-3-ylmethyl)-3-(2,5-dimethoxyphenyl)-N-methyl-1H-pyrazole-5-carboxamide?
The canonical SMILES for N-(3,4-dihydro-1H-isochromen-3-ylmethyl)-3-(2,5-dimethoxyphenyl)-N-methyl-1H-pyrazole-5-carboxamide is COc1ccc(OC)c(-c2cc(C(=O)N(C)CC3Cc4ccccc4CO3)[nH]n2)c1.
What is the InChIKey of N-(3,4-dihydro-1H-isochromen-3-ylmethyl)-3-(2,5-dimethoxyphenyl)-N-methyl-1H-pyrazole-5-carboxamide?
The InChIKey is VTTRJBIPQITGJC-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H25N3O4/c1-26(13-18-10-15-6-4-5-7-16(15)14-30-18)23(27)21-12-20(24-25-21)19-11-17(28-2)8-9-22(19)29-3/h4-9,11-12,18H,10,13-14H2,1-3H3,(H,24,25).
What are the key properties of N-(3,4-dihydro-1H-isochromen-3-ylmethyl)-3-(2,5-dimethoxyphenyl)-N-methyl-1H-pyrazole-5-carboxamide?
N-(3,4-dihydro-1H-isochromen-3-ylmethyl)-3-(2,5-dimethoxyphenyl)-N-methyl-1H-pyrazole-5-carboxamide has a molecular weight of 407.47 g/mol, XLogP of 3.31, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3,4-dihydro-1H-isochromen-3-ylmethyl)-3-(2,5-dimethoxyphenyl)-N-methyl-1H-pyrazole-5-carboxamide is sourced from PubChem (CID 90635579), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).