N-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-1-phenyl-N-propyl-3-pyridin-3-ylpyrazole-4-carboxamide

C27H26N4O3 — CID 26004045

IUPACN-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-1-phenyl-N-propyl-3-pyridin-3-ylpyrazole-4-carboxamide
SMILESCCCN(C[C@H]1COc2ccccc2O1)C(=O)c1cn(-c2ccccc2)nc1-c1cccnc1
InChIInChI=1S/C27H26N4O3/c1-2-15-30(17-22-19-33-24-12-6-7-13-25(24)34-22)27(32)23-18-31(21-10-4-3-5-11-21)29-26(23)20-9-8-14-28-16-20/h3-14,16,18,22H,2,15,17,19H2,1H3/t22-/m0/s1
InChIKeySQHHPSQOLRDZLJ-QFIPXVFZSA-N
MW454.53 g/mol
LogP4.63
Rot. Bonds7

About N-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-1-phenyl-N-propyl-3-pyridin-3-ylpyrazole-4-carboxamide

N-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-1-phenyl-N-propyl-3-pyridin-3-ylpyrazole-4-carboxamide (PubChem CID 26004045) has the molecular formula C27H26N4O3 and a molecular weight of 454.53 g/mol. Its IUPAC name is N-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-1-phenyl-N-propyl-3-pyridin-3-ylpyrazole-4-carboxamide.

Molecular Properties

Compound NameN-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-1-phenyl-N-propyl-3-pyridin-3-ylpyrazole-4-carboxamide
PubChem CID26004045
Molecular FormulaC27H26N4O3
Molecular Weight454.53 g/mol
Exact Mass454.20
IUPAC NameN-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-1-phenyl-N-propyl-3-pyridin-3-ylpyrazole-4-carboxamide
SMILESCCCN(C[C@H]1COc2ccccc2O1)C(=O)c1cn(-c2ccccc2)nc1-c1cccnc1
InChIInChI=1S/C27H26N4O3/c1-2-15-30(17-22-19-33-24-12-6-7-13-25(24)34-22)27(32)23-18-31(21-10-4-3-5-11-21)29-26(23)20-9-8-14-28-16-20/h3-14,16,18,22H,2,15,17,19H2,1H3/t22-/m0/s1
InChIKeySQHHPSQOLRDZLJ-QFIPXVFZSA-N
XLogP4.63
TPSA69.48 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500454.53
LogP ≤ 54.63
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

N,N-diethyl-1-phenyl-3-pyridin-3-ylpyrazole-4-carboxamide
CID 1087057
N-[[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-3-(2-methoxyphenyl)-N-methyl-1-phenylpyrazole-4-carboxamide
CID 40800144
N-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-N-ethyl-2-[(4-phenyl-5-pyridin-3-yl-1,2,4-triazol-3-yl)sulfanyl]acetamide
CID 17430114
N-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-N-propylpyridine-2-carboxamide
CID 94332608
N-methyl-N-[(5-methylfuran-2-yl)methyl]-1-phenyl-3-pyridin-3-ylpyrazole-4-carboxamide
CID 7535671
(1-phenyl-3-pyridin-3-ylpyrazol-4-yl)-(4-propylpiperidin-1-yl)methanone
CID 167974805
1-phenyl-3-pyridin-3-ylpyrazole-4-carboxamide
CID 883433
N-[2-(dimethylamino)-2-oxoethyl]-1-phenyl-3-pyridin-3-ylpyrazole-4-carboxamide
CID 9480578
N-[(4-fluorophenyl)methyl]-N-methyl-1-phenyl-3-pyridin-3-ylpyrazole-4-carboxamide
CID 17411184
N-methyl-1-phenyl-3-pyridin-3-yl-N-[(2,3,4-trimethoxyphenyl)methyl]pyrazole-4-carboxamide
CID 17392908
N-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-5-methyl-N-propyl-1,2-oxazole-3-carboxamide
CID 112793607
ethyl N-[(1-phenyl-3-pyridin-3-ylpyrazole-4-carbonyl)amino]carbamate
CID 51218944

Frequently Asked Questions

What is the IUPAC name of N-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-1-phenyl-N-propyl-3-pyridin-3-ylpyrazole-4-carboxamide?
The IUPAC name of N-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-1-phenyl-N-propyl-3-pyridin-3-ylpyrazole-4-carboxamide (CID 26004045) is N-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-1-phenyl-N-propyl-3-pyridin-3-ylpyrazole-4-carboxamide.
What is the SMILES notation for N-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-1-phenyl-N-propyl-3-pyridin-3-ylpyrazole-4-carboxamide?
The canonical SMILES for N-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-1-phenyl-N-propyl-3-pyridin-3-ylpyrazole-4-carboxamide is CCCN(C[C@H]1COc2ccccc2O1)C(=O)c1cn(-c2ccccc2)nc1-c1cccnc1.
What is the InChIKey of N-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-1-phenyl-N-propyl-3-pyridin-3-ylpyrazole-4-carboxamide?
The InChIKey is SQHHPSQOLRDZLJ-QFIPXVFZSA-N. The full InChI is InChI=1S/C27H26N4O3/c1-2-15-30(17-22-19-33-24-12-6-7-13-25(24)34-22)27(32)23-18-31(21-10-4-3-5-11-21)29-26(23)20-9-8-14-28-16-20/h3-14,16,18,22H,2,15,17,19H2,1H3/t22-/m0/s1.
What are the key properties of N-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-1-phenyl-N-propyl-3-pyridin-3-ylpyrazole-4-carboxamide?
N-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-1-phenyl-N-propyl-3-pyridin-3-ylpyrazole-4-carboxamide has a molecular weight of 454.53 g/mol, XLogP of 4.63, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-1-phenyl-N-propyl-3-pyridin-3-ylpyrazole-4-carboxamide is sourced from PubChem (CID 26004045), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).