(1S)-N-[1-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]pyrazol-4-yl]cyclohex-3-ene-1-carboxamide

C19H21N3O3 — CID 99875954

IUPAC(1S)-N-[1-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]pyrazol-4-yl]cyclohex-3-ene-1-carboxamide
SMILESO=C(Nc1cnn(C[C@H]2COc3ccccc3O2)c1)[C@@H]1CC=CCC1
InChIInChI=1S/C19H21N3O3/c23-19(14-6-2-1-3-7-14)21-15-10-20-22(11-15)12-16-13-24-17-8-4-5-9-18(17)25-16/h1-2,4-5,8-11,14,16H,3,6-7,12-13H2,(H,21,23)/t14-,16+/m1/s1
InChIKeySDJJCCDYRUQWRG-ZBFHGGJFSA-N
MW339.40 g/mol
LogP3.02
Rot. Bonds4

About (1S)-N-[1-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]pyrazol-4-yl]cyclohex-3-ene-1-carboxamide

(1S)-N-[1-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]pyrazol-4-yl]cyclohex-3-ene-1-carboxamide (PubChem CID 99875954) has the molecular formula C19H21N3O3 and a molecular weight of 339.40 g/mol. Its IUPAC name is (1S)-N-[1-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]pyrazol-4-yl]cyclohex-3-ene-1-carboxamide.

Molecular Properties

Compound Name(1S)-N-[1-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]pyrazol-4-yl]cyclohex-3-ene-1-carboxamide
PubChem CID99875954
Molecular FormulaC19H21N3O3
Molecular Weight339.40 g/mol
Exact Mass339.16
IUPAC Name(1S)-N-[1-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]pyrazol-4-yl]cyclohex-3-ene-1-carboxamide
SMILESO=C(Nc1cnn(C[C@H]2COc3ccccc3O2)c1)[C@@H]1CC=CCC1
InChIInChI=1S/C19H21N3O3/c23-19(14-6-2-1-3-7-14)21-15-10-20-22(11-15)12-16-13-24-17-8-4-5-9-18(17)25-16/h1-2,4-5,8-11,14,16H,3,6-7,12-13H2,(H,21,23)/t14-,16+/m1/s1
InChIKeySDJJCCDYRUQWRG-ZBFHGGJFSA-N
XLogP3.02
TPSA65.38 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.40
LogP ≤ 53.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

(1S)-N-[1-[[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]pyrazol-4-yl]cyclohex-3-ene-1-carboxamide
CID 99875955
(3R)-N-[1-[[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]pyrazol-4-yl]oxolane-3-carboxamide
CID 99875998
1-[1-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)pyrazol-4-yl]-3-phenylurea
CID 90622743
2-cyclopropyl-N-[1-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)pyrazol-4-yl]acetamide
CID 90622725
(2R)-N-[1-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]pyrazol-4-yl]-5-oxopyrrolidine-2-carboxamide
CID 99883242
N-[1-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)pyrazol-4-yl]-3-phenylpropanamide
CID 90622617
4-chloro-N-[1-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)pyrazol-4-yl]butanamide
CID 90622542
2-bromo-N-[1-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)pyrazol-4-yl]benzamide
CID 90622570
N-[1-[[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]pyrazol-4-yl]furan-2-carboxamide
CID 99883314
1-benzhydryl-3-[1-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]pyrazol-4-yl]urea
CID 99876035
1-(1,3-benzodioxol-5-yl)-3-[1-[[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]pyrazol-4-yl]urea
CID 99876004
N-[1-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)pyrazol-4-yl]-4-nitrobenzamide
CID 90622579

Frequently Asked Questions

What is the IUPAC name of (1S)-N-[1-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]pyrazol-4-yl]cyclohex-3-ene-1-carboxamide?
The IUPAC name of (1S)-N-[1-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]pyrazol-4-yl]cyclohex-3-ene-1-carboxamide (CID 99875954) is (1S)-N-[1-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]pyrazol-4-yl]cyclohex-3-ene-1-carboxamide.
What is the SMILES notation for (1S)-N-[1-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]pyrazol-4-yl]cyclohex-3-ene-1-carboxamide?
The canonical SMILES for (1S)-N-[1-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]pyrazol-4-yl]cyclohex-3-ene-1-carboxamide is O=C(Nc1cnn(C[C@H]2COc3ccccc3O2)c1)[C@@H]1CC=CCC1.
What is the InChIKey of (1S)-N-[1-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]pyrazol-4-yl]cyclohex-3-ene-1-carboxamide?
The InChIKey is SDJJCCDYRUQWRG-ZBFHGGJFSA-N. The full InChI is InChI=1S/C19H21N3O3/c23-19(14-6-2-1-3-7-14)21-15-10-20-22(11-15)12-16-13-24-17-8-4-5-9-18(17)25-16/h1-2,4-5,8-11,14,16H,3,6-7,12-13H2,(H,21,23)/t14-,16+/m1/s1.
What are the key properties of (1S)-N-[1-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]pyrazol-4-yl]cyclohex-3-ene-1-carboxamide?
(1S)-N-[1-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]pyrazol-4-yl]cyclohex-3-ene-1-carboxamide has a molecular weight of 339.40 g/mol, XLogP of 3.02, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (1S)-N-[1-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]pyrazol-4-yl]cyclohex-3-ene-1-carboxamide is sourced from PubChem (CID 99875954), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).