(5S,7R)-1,5,7-trimethyl-N-[2-[3-(methylcarbamoyl)phenyl]ethyl]-5,7-dihydro-4H-pyrano[4,3-d]pyrazole-3-carboxamide

C20H26N4O3 — CID 146101233

IUPAC(5S,7R)-1,5,7-trimethyl-N-[2-[3-(methylcarbamoyl)phenyl]ethyl]-5,7-dihydro-4H-pyrano[4,3-d]pyrazole-3-carboxamide
SMILESCNC(=O)c1cccc(CCNC(=O)c2nn(C)c3c2C[C@H](C)O[C@@H]3C)c1
InChIInChI=1S/C20H26N4O3/c1-12-10-16-17(23-24(4)18(16)13(2)27-12)20(26)22-9-8-14-6-5-7-15(11-14)19(25)21-3/h5-7,11-13H,8-10H2,1-4H3,(H,21,25)(H,22,26)/t12-,13+/m0/s1
InChIKeyXZSAGGXQTHZGQV-QWHCGFSZSA-N
MW370.45 g/mol
LogP1.77
Rot. Bonds5

About (5S,7R)-1,5,7-trimethyl-N-[2-[3-(methylcarbamoyl)phenyl]ethyl]-5,7-dihydro-4H-pyrano[4,3-d]pyrazole-3-carboxamide

(5S,7R)-1,5,7-trimethyl-N-[2-[3-(methylcarbamoyl)phenyl]ethyl]-5,7-dihydro-4H-pyrano[4,3-d]pyrazole-3-carboxamide (PubChem CID 146101233) has the molecular formula C20H26N4O3 and a molecular weight of 370.45 g/mol. Its IUPAC name is (5S,7R)-1,5,7-trimethyl-N-[2-[3-(methylcarbamoyl)phenyl]ethyl]-5,7-dihydro-4H-pyrano[4,3-d]pyrazole-3-carboxamide.

Molecular Properties

Compound Name(5S,7R)-1,5,7-trimethyl-N-[2-[3-(methylcarbamoyl)phenyl]ethyl]-5,7-dihydro-4H-pyrano[4,3-d]pyrazole-3-carboxamide
PubChem CID146101233
Molecular FormulaC20H26N4O3
Molecular Weight370.45 g/mol
Exact Mass370.20
IUPAC Name(5S,7R)-1,5,7-trimethyl-N-[2-[3-(methylcarbamoyl)phenyl]ethyl]-5,7-dihydro-4H-pyrano[4,3-d]pyrazole-3-carboxamide
SMILESCNC(=O)c1cccc(CCNC(=O)c2nn(C)c3c2C[C@H](C)O[C@@H]3C)c1
InChIInChI=1S/C20H26N4O3/c1-12-10-16-17(23-24(4)18(16)13(2)27-12)20(26)22-9-8-14-6-5-7-15(11-14)19(25)21-3/h5-7,11-13H,8-10H2,1-4H3,(H,21,25)(H,22,26)/t12-,13+/m0/s1
InChIKeyXZSAGGXQTHZGQV-QWHCGFSZSA-N
XLogP1.77
TPSA85.25 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500370.45
LogP ≤ 51.77
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

(5R,7S)-1,5,7-trimethyl-N-[(3-methyl-2-pyridinyl)methyl]-5,7-dihydro-4H-pyrano[4,3-d]pyrazole-3-carboxamide
CID 146113712
3-[2-[[N-[3-(2,6-dimethylmorpholin-4-yl)propyl]-N'-methylcarbamimidoyl]amino]ethyl]-N-methylbenzamide;hydroiodide
CID 111633426
3-[2-[[(2R,6R)-2,6-dimethyloxan-4-yl]methylcarbamoylamino]ethyl]-N-methylbenzamide
CID 100685901
1-methyl-N-[2-[3-(methylcarbamoyl)phenyl]ethyl]-3-phenylpyrazole-5-carboxamide
CID 139014474
3-[2-[[N-[2-(2,6-dimethylmorpholin-4-yl)-2-methylpropyl]-N'-methylcarbamimidoyl]amino]ethyl]-N-methylbenzamide
CID 111632188
(5S,7R)-N-[(2-ethyl-5-methyltriazol-4-yl)methyl]-1,5,7-trimethyl-5,7-dihydro-4H-pyrano[4,3-d]pyrazole-3-carboxamide
CID 146110950
3-[2-[[N'-[3-(2,6-dimethylmorpholin-4-yl)propyl]-N-ethylcarbamimidoyl]amino]ethyl]-N-methylbenzamide
CID 111631890
(5R,7S)-N-[(4-cyanophenyl)methyl]-N,1,5,7-tetramethyl-5,7-dihydro-4H-pyrano[4,3-d]pyrazole-3-carboxamide
CID 146101148
N-methyl-3-[2-[[N'-methyl-N-[2-(2-methyl-2,3-dihydroindol-1-yl)ethyl]carbamimidoyl]amino]ethyl]benzamide;hydroiodide
CID 111634288
N-[2-[3-(methylcarbamoyl)phenyl]ethyl]morpholine-2-carboxamide
CID 119798226
3-[2-[[N'-[2-(2,6-dimethylmorpholin-4-yl)-2-methylpropyl]-N-ethylcarbamimidoyl]amino]ethyl]-N-methylbenzamide
CID 111632306
N-methyl-3-[2-[[N'-methyl-N-(4-pyrrolidin-1-ylbutyl)carbamimidoyl]amino]ethyl]benzamide
CID 111632711

Frequently Asked Questions

What is the IUPAC name of (5S,7R)-1,5,7-trimethyl-N-[2-[3-(methylcarbamoyl)phenyl]ethyl]-5,7-dihydro-4H-pyrano[4,3-d]pyrazole-3-carboxamide?
The IUPAC name of (5S,7R)-1,5,7-trimethyl-N-[2-[3-(methylcarbamoyl)phenyl]ethyl]-5,7-dihydro-4H-pyrano[4,3-d]pyrazole-3-carboxamide (CID 146101233) is (5S,7R)-1,5,7-trimethyl-N-[2-[3-(methylcarbamoyl)phenyl]ethyl]-5,7-dihydro-4H-pyrano[4,3-d]pyrazole-3-carboxamide.
What is the SMILES notation for (5S,7R)-1,5,7-trimethyl-N-[2-[3-(methylcarbamoyl)phenyl]ethyl]-5,7-dihydro-4H-pyrano[4,3-d]pyrazole-3-carboxamide?
The canonical SMILES for (5S,7R)-1,5,7-trimethyl-N-[2-[3-(methylcarbamoyl)phenyl]ethyl]-5,7-dihydro-4H-pyrano[4,3-d]pyrazole-3-carboxamide is CNC(=O)c1cccc(CCNC(=O)c2nn(C)c3c2C[C@H](C)O[C@@H]3C)c1.
What is the InChIKey of (5S,7R)-1,5,7-trimethyl-N-[2-[3-(methylcarbamoyl)phenyl]ethyl]-5,7-dihydro-4H-pyrano[4,3-d]pyrazole-3-carboxamide?
The InChIKey is XZSAGGXQTHZGQV-QWHCGFSZSA-N. The full InChI is InChI=1S/C20H26N4O3/c1-12-10-16-17(23-24(4)18(16)13(2)27-12)20(26)22-9-8-14-6-5-7-15(11-14)19(25)21-3/h5-7,11-13H,8-10H2,1-4H3,(H,21,25)(H,22,26)/t12-,13+/m0/s1.
What are the key properties of (5S,7R)-1,5,7-trimethyl-N-[2-[3-(methylcarbamoyl)phenyl]ethyl]-5,7-dihydro-4H-pyrano[4,3-d]pyrazole-3-carboxamide?
(5S,7R)-1,5,7-trimethyl-N-[2-[3-(methylcarbamoyl)phenyl]ethyl]-5,7-dihydro-4H-pyrano[4,3-d]pyrazole-3-carboxamide has a molecular weight of 370.45 g/mol, XLogP of 1.77, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (5S,7R)-1,5,7-trimethyl-N-[2-[3-(methylcarbamoyl)phenyl]ethyl]-5,7-dihydro-4H-pyrano[4,3-d]pyrazole-3-carboxamide is sourced from PubChem (CID 146101233), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).