trans-(1R,2R)-2-(1-methylpyrazol-4-yl)-N-(9H-xanthen-9-yl)cyclopropane-1-carboxamide

C21H19N3O2 — CID 95307559

IUPACtrans-(1R,2R)-2-(1-methylpyrazol-4-yl)-N-(9H-xanthen-9-yl)cyclopropane-1-carboxamide
SMILESCn1cc([C@@H]2C[C@H]2C(=O)NC2c3ccccc3Oc3ccccc32)cn1
InChIInChI=1S/C21H19N3O2/c1-24-12-13(11-22-24)16-10-17(16)21(25)23-20-14-6-2-4-8-18(14)26-19-9-5-3-7-15(19)20/h2-9,11-12,16-17,20H,10H2,1H3,(H,23,25)/t16-,17+/m0/s1
InChIKeyKXKBIELORKOAKK-DLBZAZTESA-N
MW345.40 g/mol
LogP3.54
Rot. Bonds3

About trans-(1R,2R)-2-(1-methylpyrazol-4-yl)-N-(9H-xanthen-9-yl)cyclopropane-1-carboxamide

trans-(1R,2R)-2-(1-methylpyrazol-4-yl)-N-(9H-xanthen-9-yl)cyclopropane-1-carboxamide (PubChem CID 95307559) has the molecular formula C21H19N3O2 and a molecular weight of 345.40 g/mol. Its IUPAC name is trans-(1R,2R)-2-(1-methylpyrazol-4-yl)-N-(9H-xanthen-9-yl)cyclopropane-1-carboxamide.

Molecular Properties

Compound Nametrans-(1R,2R)-2-(1-methylpyrazol-4-yl)-N-(9H-xanthen-9-yl)cyclopropane-1-carboxamide
PubChem CID95307559
Molecular FormulaC21H19N3O2
Molecular Weight345.40 g/mol
Exact Mass345.15
IUPAC Nametrans-(1R,2R)-2-(1-methylpyrazol-4-yl)-N-(9H-xanthen-9-yl)cyclopropane-1-carboxamide
SMILESCn1cc([C@@H]2C[C@H]2C(=O)NC2c3ccccc3Oc3ccccc32)cn1
InChIInChI=1S/C21H19N3O2/c1-24-12-13(11-22-24)16-10-17(16)21(25)23-20-14-6-2-4-8-18(14)26-19-9-5-3-7-15(19)20/h2-9,11-12,16-17,20H,10H2,1H3,(H,23,25)/t16-,17+/m0/s1
InChIKeyKXKBIELORKOAKK-DLBZAZTESA-N
XLogP3.54
TPSA56.15 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.40
LogP ≤ 53.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

cis-(1R,2S)-2-(1-methylpyrazol-4-yl)-N-(9H-xanthen-9-yl)cyclopropane-1-carboxamide
CID 95307560
cis-(1S,2R)-2-(1-methylpyrazol-4-yl)-N-(9H-xanthen-9-yl)cyclopropane-1-carboxamide
CID 95307557
N-(2,6-dimethylcyclohexyl)-2-(1-methylpyrazol-4-yl)cyclopropane-1-carboxamide
CID 71935713
trans-(1R,2R)-N-(2-acetylphenyl)-2-(1-methylpyrazol-4-yl)cyclopropane-1-carboxamide
CID 95049899
trans-(1R,2R)-2-(1-methylpyrazol-4-yl)-N-[(1S,2R,4R)-7-oxabicyclo[2.2.1]heptan-2-yl]cyclopropane-1-carboxamide
CID 126796439
cis-(1R,2S)-N-(1H-benzimidazol-2-yl)-2-(1-methylpyrazol-4-yl)cyclopropane-1-carboxamide
CID 95049896
2-hydroxy-N-(9H-xanthen-9-yl)cyclopentane-1-carboxamide
CID 110014439
trans-(1R,2R)-N-(2-cyclobutylpyrazol-3-yl)-2-(1-methylpyrazol-4-yl)cyclopropane-1-carboxamide
CID 136587817
(3R,4S)-N-(2-methylcyclopropyl)-4-(1-methylpyrazol-4-yl)pyrrolidine-3-carboxamide
CID 120925495
trans-(1R,2R)-N-[(5-methylimidazo[1,2-a]pyridin-2-yl)methyl]-2-(1-methylpyrazol-4-yl)cyclopropane-1-carboxamide
CID 126810964
cis-(1R,2S)-N-(1-cyclohexylbenzimidazol-2-yl)-2-(1-methylpyrazol-4-yl)cyclopropane-1-carboxamide
CID 95348568
cis-(1S,2R)-N-[2-(2-amino-2-oxoethyl)sulfanylphenyl]-2-(1-methylpyrazol-4-yl)cyclopropane-1-carboxamide
CID 95234864

Frequently Asked Questions

What is the IUPAC name of trans-(1R,2R)-2-(1-methylpyrazol-4-yl)-N-(9H-xanthen-9-yl)cyclopropane-1-carboxamide?
The IUPAC name of trans-(1R,2R)-2-(1-methylpyrazol-4-yl)-N-(9H-xanthen-9-yl)cyclopropane-1-carboxamide (CID 95307559) is trans-(1R,2R)-2-(1-methylpyrazol-4-yl)-N-(9H-xanthen-9-yl)cyclopropane-1-carboxamide.
What is the SMILES notation for trans-(1R,2R)-2-(1-methylpyrazol-4-yl)-N-(9H-xanthen-9-yl)cyclopropane-1-carboxamide?
The canonical SMILES for trans-(1R,2R)-2-(1-methylpyrazol-4-yl)-N-(9H-xanthen-9-yl)cyclopropane-1-carboxamide is Cn1cc([C@@H]2C[C@H]2C(=O)NC2c3ccccc3Oc3ccccc32)cn1.
What is the InChIKey of trans-(1R,2R)-2-(1-methylpyrazol-4-yl)-N-(9H-xanthen-9-yl)cyclopropane-1-carboxamide?
The InChIKey is KXKBIELORKOAKK-DLBZAZTESA-N. The full InChI is InChI=1S/C21H19N3O2/c1-24-12-13(11-22-24)16-10-17(16)21(25)23-20-14-6-2-4-8-18(14)26-19-9-5-3-7-15(19)20/h2-9,11-12,16-17,20H,10H2,1H3,(H,23,25)/t16-,17+/m0/s1.
What are the key properties of trans-(1R,2R)-2-(1-methylpyrazol-4-yl)-N-(9H-xanthen-9-yl)cyclopropane-1-carboxamide?
trans-(1R,2R)-2-(1-methylpyrazol-4-yl)-N-(9H-xanthen-9-yl)cyclopropane-1-carboxamide has a molecular weight of 345.40 g/mol, XLogP of 3.54, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for trans-(1R,2R)-2-(1-methylpyrazol-4-yl)-N-(9H-xanthen-9-yl)cyclopropane-1-carboxamide is sourced from PubChem (CID 95307559), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).