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

C21H19N3O2 — CID 95307560

IUPACcis-(1R,2S)-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-/m1/s1
InChIKeyKXKBIELORKOAKK-IAGOWNOFSA-N
MW345.40 g/mol
LogP3.54
Rot. Bonds3

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

cis-(1R,2S)-2-(1-methylpyrazol-4-yl)-N-(9H-xanthen-9-yl)cyclopropane-1-carboxamide (PubChem CID 95307560) has the molecular formula C21H19N3O2 and a molecular weight of 345.40 g/mol. Its IUPAC name is cis-(1R,2S)-2-(1-methylpyrazol-4-yl)-N-(9H-xanthen-9-yl)cyclopropane-1-carboxamide.

Molecular Properties

Compound Namecis-(1R,2S)-2-(1-methylpyrazol-4-yl)-N-(9H-xanthen-9-yl)cyclopropane-1-carboxamide
PubChem CID95307560
Molecular FormulaC21H19N3O2
Molecular Weight345.40 g/mol
Exact Mass345.15
IUPAC Namecis-(1R,2S)-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-/m1/s1
InChIKeyKXKBIELORKOAKK-IAGOWNOFSA-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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Frequently Asked Questions

What is the IUPAC name of cis-(1R,2S)-2-(1-methylpyrazol-4-yl)-N-(9H-xanthen-9-yl)cyclopropane-1-carboxamide?
The IUPAC name of cis-(1R,2S)-2-(1-methylpyrazol-4-yl)-N-(9H-xanthen-9-yl)cyclopropane-1-carboxamide (CID 95307560) is cis-(1R,2S)-2-(1-methylpyrazol-4-yl)-N-(9H-xanthen-9-yl)cyclopropane-1-carboxamide.
What is the SMILES notation for cis-(1R,2S)-2-(1-methylpyrazol-4-yl)-N-(9H-xanthen-9-yl)cyclopropane-1-carboxamide?
The canonical SMILES for cis-(1R,2S)-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 cis-(1R,2S)-2-(1-methylpyrazol-4-yl)-N-(9H-xanthen-9-yl)cyclopropane-1-carboxamide?
The InChIKey is KXKBIELORKOAKK-IAGOWNOFSA-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-/m1/s1.
What are the key properties of cis-(1R,2S)-2-(1-methylpyrazol-4-yl)-N-(9H-xanthen-9-yl)cyclopropane-1-carboxamide?
cis-(1R,2S)-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 cis-(1R,2S)-2-(1-methylpyrazol-4-yl)-N-(9H-xanthen-9-yl)cyclopropane-1-carboxamide is sourced from PubChem (CID 95307560), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).