N-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-5-(2,5-dimethylpyrrol-1-yl)-1-methylpyrazole-4-carboxamide

C20H22N4O3 — CID 94635076

IUPACN-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-5-(2,5-dimethylpyrrol-1-yl)-1-methylpyrazole-4-carboxamide
SMILESCc1ccc(C)n1-c1c(C(=O)NC[C@H]2COc3ccccc3O2)cnn1C
InChIInChI=1S/C20H22N4O3/c1-13-8-9-14(2)24(13)20-16(11-22-23(20)3)19(25)21-10-15-12-26-17-6-4-5-7-18(17)27-15/h4-9,11,15H,10,12H2,1-3H3,(H,21,25)/t15-/m0/s1
InChIKeyUKPIQKYDPVWSSE-HNNXBMFYSA-N
MW366.42 g/mol
LogP2.40
Rot. Bonds4

About N-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-5-(2,5-dimethylpyrrol-1-yl)-1-methylpyrazole-4-carboxamide

N-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-5-(2,5-dimethylpyrrol-1-yl)-1-methylpyrazole-4-carboxamide (PubChem CID 94635076) has the molecular formula C20H22N4O3 and a molecular weight of 366.42 g/mol. Its IUPAC name is N-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-5-(2,5-dimethylpyrrol-1-yl)-1-methylpyrazole-4-carboxamide.

Molecular Properties

Compound NameN-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-5-(2,5-dimethylpyrrol-1-yl)-1-methylpyrazole-4-carboxamide
PubChem CID94635076
Molecular FormulaC20H22N4O3
Molecular Weight366.42 g/mol
Exact Mass366.17
IUPAC NameN-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-5-(2,5-dimethylpyrrol-1-yl)-1-methylpyrazole-4-carboxamide
SMILESCc1ccc(C)n1-c1c(C(=O)NC[C@H]2COc3ccccc3O2)cnn1C
InChIInChI=1S/C20H22N4O3/c1-13-8-9-14(2)24(13)20-16(11-22-23(20)3)19(25)21-10-15-12-26-17-6-4-5-7-18(17)27-15/h4-9,11,15H,10,12H2,1-3H3,(H,21,25)/t15-/m0/s1
InChIKeyUKPIQKYDPVWSSE-HNNXBMFYSA-N
XLogP2.40
TPSA70.31 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500366.42
LogP ≤ 52.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

2-[[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]methylcarbamoyl]benzoic acid
CID 6931697
N-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-3,4-dimethylbenzamide
CID 40551299
N-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-4-(5-methylpyrazol-1-yl)benzamide
CID 29222983
N-[[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-2-propan-2-ylsulfanylbenzamide
CID 95245321
N-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-2-propan-2-ylsulfanylbenzamide
CID 95245322
N-[[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-3-methyl-2-nitrobenzamide
CID 7924835
N-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-2,3,4-trimethoxybenzamide
CID 3143895
N-[[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-3,5-dimethylbenzamide
CID 7758543
N-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-2-(1,3,5-trimethylpyrazol-4-yl)acetamide
CID 30749875
N-[2-(2,3-dihydro-1,4-benzodioxin-3-ylmethylamino)-2-oxoethyl]-2-methylbenzamide
CID 51166783
N-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-6-methylimidazo[2,1-b][1,3]thiazole-5-carboxamide
CID 95147847
N-[[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-3-methylbenzamide
CID 7758589

Frequently Asked Questions

What is the IUPAC name of N-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-5-(2,5-dimethylpyrrol-1-yl)-1-methylpyrazole-4-carboxamide?
The IUPAC name of N-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-5-(2,5-dimethylpyrrol-1-yl)-1-methylpyrazole-4-carboxamide (CID 94635076) is N-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-5-(2,5-dimethylpyrrol-1-yl)-1-methylpyrazole-4-carboxamide.
What is the SMILES notation for N-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-5-(2,5-dimethylpyrrol-1-yl)-1-methylpyrazole-4-carboxamide?
The canonical SMILES for N-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-5-(2,5-dimethylpyrrol-1-yl)-1-methylpyrazole-4-carboxamide is Cc1ccc(C)n1-c1c(C(=O)NC[C@H]2COc3ccccc3O2)cnn1C.
What is the InChIKey of N-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-5-(2,5-dimethylpyrrol-1-yl)-1-methylpyrazole-4-carboxamide?
The InChIKey is UKPIQKYDPVWSSE-HNNXBMFYSA-N. The full InChI is InChI=1S/C20H22N4O3/c1-13-8-9-14(2)24(13)20-16(11-22-23(20)3)19(25)21-10-15-12-26-17-6-4-5-7-18(17)27-15/h4-9,11,15H,10,12H2,1-3H3,(H,21,25)/t15-/m0/s1.
What are the key properties of N-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-5-(2,5-dimethylpyrrol-1-yl)-1-methylpyrazole-4-carboxamide?
N-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-5-(2,5-dimethylpyrrol-1-yl)-1-methylpyrazole-4-carboxamide has a molecular weight of 366.42 g/mol, XLogP of 2.40, 4 rotatable bonds, 1 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]-5-(2,5-dimethylpyrrol-1-yl)-1-methylpyrazole-4-carboxamide is sourced from PubChem (CID 94635076), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).