N-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-1-ethyl-3-methyl-N-propan-2-ylpyrazole-4-carboxamide

C19H25N3O3 — CID 95124358

IUPACN-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-1-ethyl-3-methyl-N-propan-2-ylpyrazole-4-carboxamide
SMILESCCn1cc(C(=O)N(C[C@H]2COc3ccccc3O2)C(C)C)c(C)n1
InChIInChI=1S/C19H25N3O3/c1-5-21-11-16(14(4)20-21)19(23)22(13(2)3)10-15-12-24-17-8-6-7-9-18(17)25-15/h6-9,11,13,15H,5,10,12H2,1-4H3/t15-/m0/s1
InChIKeySAGMASSKIBUEOQ-HNNXBMFYSA-N
MW343.43 g/mol
LogP2.90
Rot. Bonds5

About N-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-1-ethyl-3-methyl-N-propan-2-ylpyrazole-4-carboxamide

N-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-1-ethyl-3-methyl-N-propan-2-ylpyrazole-4-carboxamide (PubChem CID 95124358) has the molecular formula C19H25N3O3 and a molecular weight of 343.43 g/mol. Its IUPAC name is N-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-1-ethyl-3-methyl-N-propan-2-ylpyrazole-4-carboxamide.

Molecular Properties

Compound NameN-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-1-ethyl-3-methyl-N-propan-2-ylpyrazole-4-carboxamide
PubChem CID95124358
Molecular FormulaC19H25N3O3
Molecular Weight343.43 g/mol
Exact Mass343.19
IUPAC NameN-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-1-ethyl-3-methyl-N-propan-2-ylpyrazole-4-carboxamide
SMILESCCn1cc(C(=O)N(C[C@H]2COc3ccccc3O2)C(C)C)c(C)n1
InChIInChI=1S/C19H25N3O3/c1-5-21-11-16(14(4)20-21)19(23)22(13(2)3)10-15-12-24-17-8-6-7-9-18(17)25-15/h6-9,11,13,15H,5,10,12H2,1-4H3/t15-/m0/s1
InChIKeySAGMASSKIBUEOQ-HNNXBMFYSA-N
XLogP2.90
TPSA56.59 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.43
LogP ≤ 52.90
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

N-(2,3-dihydro-1,4-benzodioxin-6-yl)-1,5-dimethyl-4-pyrazolecarboxamide
CID 5301257
N-(2,3-dihydro-1,4-benzodioxin-6-yl)-1,3-dimethyl-1H-pyrazole-4-carboxamide
CID 4464934
1-tert-butyl-N-(2-phenoxyethyl)-5-(trifluoromethyl)pyrazole-4-carboxamide
CID 40172767
1-(2-cyanoethyl)-3-(2,3-dihydro-1,4-benzodioxin-6-yl)-N,N-diethyl-1H-pyrazole-4-carboxamide
CID 2471335
N-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-5-methyl-1-(4-oxo-3,5,6,7-tetrahydrocyclopenta[d]pyrimidin-2-yl)-N-propan-2-ylpyrazole-4-carboxamide
CID 137049139
N-[[1-[(1,5-dimethylpyrazol-4-yl)methyl]piperidin-3-yl]methyl]-2-(2-methoxyphenoxy)acetamide
CID 24791783
N-({1-[(1-ethyl-3-methyl-1H-pyrazol-4-yl)methyl]-3-piperidinyl}methyl)-2-(2-methoxyphenoxy)acetamide
CID 24820102
US11104680, Example 28
CID 131984798
US11104680, Example 18
CID 131984861
US11104680, Example 22
CID 131984959
US11104680, Example 26
CID 131997434
US11104680, Example 27
CID 131997435

Frequently Asked Questions

What is the IUPAC name of N-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-1-ethyl-3-methyl-N-propan-2-ylpyrazole-4-carboxamide?
The IUPAC name of N-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-1-ethyl-3-methyl-N-propan-2-ylpyrazole-4-carboxamide (CID 95124358) is N-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-1-ethyl-3-methyl-N-propan-2-ylpyrazole-4-carboxamide.
What is the SMILES notation for N-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-1-ethyl-3-methyl-N-propan-2-ylpyrazole-4-carboxamide?
The canonical SMILES for N-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-1-ethyl-3-methyl-N-propan-2-ylpyrazole-4-carboxamide is CCn1cc(C(=O)N(C[C@H]2COc3ccccc3O2)C(C)C)c(C)n1.
What is the InChIKey of N-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-1-ethyl-3-methyl-N-propan-2-ylpyrazole-4-carboxamide?
The InChIKey is SAGMASSKIBUEOQ-HNNXBMFYSA-N. The full InChI is InChI=1S/C19H25N3O3/c1-5-21-11-16(14(4)20-21)19(23)22(13(2)3)10-15-12-24-17-8-6-7-9-18(17)25-15/h6-9,11,13,15H,5,10,12H2,1-4H3/t15-/m0/s1.
What are the key properties of N-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-1-ethyl-3-methyl-N-propan-2-ylpyrazole-4-carboxamide?
N-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-1-ethyl-3-methyl-N-propan-2-ylpyrazole-4-carboxamide has a molecular weight of 343.43 g/mol, XLogP of 2.90, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-1-ethyl-3-methyl-N-propan-2-ylpyrazole-4-carboxamide is sourced from PubChem (CID 95124358), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).