N-[(1R,5R,6S,7R)-7-(dimethylamino)-2-oxabicyclo[3.2.0]heptan-6-yl]-3-(1-methylpyrrol-2-yl)-1H-pyrazole-5-carboxamide

C17H23N5O2 — CID 91791790

IUPACN-[(1R,5R,6S,7R)-7-(dimethylamino)-2-oxabicyclo[3.2.0]heptan-6-yl]-3-(1-methylpyrrol-2-yl)-1H-pyrazole-5-carboxamide
SMILESCN(C)[C@@H]1[C@@H](NC(=O)c2cc(-c3cccn3C)n[nH]2)[C@H]2CCO[C@H]21
InChIInChI=1S/C17H23N5O2/c1-21(2)15-14(10-6-8-24-16(10)15)18-17(23)12-9-11(19-20-12)13-5-4-7-22(13)3/h4-5,7,9-10,14-16H,6,8H2,1-3H3,(H,18,23)(H,19,20)/t10-,14+,15-,16-/m1/s1
InChIKeyRCLJDMMDXJMNGQ-CXOGBFNASA-N
MW329.40 g/mol
LogP0.86
Rot. Bonds4

About N-[(1R,5R,6S,7R)-7-(dimethylamino)-2-oxabicyclo[3.2.0]heptan-6-yl]-3-(1-methylpyrrol-2-yl)-1H-pyrazole-5-carboxamide

N-[(1R,5R,6S,7R)-7-(dimethylamino)-2-oxabicyclo[3.2.0]heptan-6-yl]-3-(1-methylpyrrol-2-yl)-1H-pyrazole-5-carboxamide (PubChem CID 91791790) has the molecular formula C17H23N5O2 and a molecular weight of 329.40 g/mol. Its IUPAC name is N-[(1R,5R,6S,7R)-7-(dimethylamino)-2-oxabicyclo[3.2.0]heptan-6-yl]-3-(1-methylpyrrol-2-yl)-1H-pyrazole-5-carboxamide.

Molecular Properties

Compound NameN-[(1R,5R,6S,7R)-7-(dimethylamino)-2-oxabicyclo[3.2.0]heptan-6-yl]-3-(1-methylpyrrol-2-yl)-1H-pyrazole-5-carboxamide
PubChem CID91791790
Molecular FormulaC17H23N5O2
Molecular Weight329.40 g/mol
Exact Mass329.19
IUPAC NameN-[(1R,5R,6S,7R)-7-(dimethylamino)-2-oxabicyclo[3.2.0]heptan-6-yl]-3-(1-methylpyrrol-2-yl)-1H-pyrazole-5-carboxamide
SMILESCN(C)[C@@H]1[C@@H](NC(=O)c2cc(-c3cccn3C)n[nH]2)[C@H]2CCO[C@H]21
InChIInChI=1S/C17H23N5O2/c1-21(2)15-14(10-6-8-24-16(10)15)18-17(23)12-9-11(19-20-12)13-5-4-7-22(13)3/h4-5,7,9-10,14-16H,6,8H2,1-3H3,(H,18,23)(H,19,20)/t10-,14+,15-,16-/m1/s1
InChIKeyRCLJDMMDXJMNGQ-CXOGBFNASA-N
XLogP0.86
TPSA75.18 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.40
LogP ≤ 50.86
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze N-[(1R,5R,6S,7R)-7-(dimethylamino)-2-oxabicyclo[3.2.0]heptan-6-yl]-3-(1-methylpyrrol-2-yl)-1H-pyrazole-5-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-[(1R,5R,6S,7R)-7-(dimethylamino)-2-oxabicyclo[3.2.0]heptan-6-yl]-3-(1-methylpyrrol-2-yl)-1H-pyrazole-5-carboxamide?
The IUPAC name of N-[(1R,5R,6S,7R)-7-(dimethylamino)-2-oxabicyclo[3.2.0]heptan-6-yl]-3-(1-methylpyrrol-2-yl)-1H-pyrazole-5-carboxamide (CID 91791790) is N-[(1R,5R,6S,7R)-7-(dimethylamino)-2-oxabicyclo[3.2.0]heptan-6-yl]-3-(1-methylpyrrol-2-yl)-1H-pyrazole-5-carboxamide.
What is the SMILES notation for N-[(1R,5R,6S,7R)-7-(dimethylamino)-2-oxabicyclo[3.2.0]heptan-6-yl]-3-(1-methylpyrrol-2-yl)-1H-pyrazole-5-carboxamide?
The canonical SMILES for N-[(1R,5R,6S,7R)-7-(dimethylamino)-2-oxabicyclo[3.2.0]heptan-6-yl]-3-(1-methylpyrrol-2-yl)-1H-pyrazole-5-carboxamide is CN(C)[C@@H]1[C@@H](NC(=O)c2cc(-c3cccn3C)n[nH]2)[C@H]2CCO[C@H]21.
What is the InChIKey of N-[(1R,5R,6S,7R)-7-(dimethylamino)-2-oxabicyclo[3.2.0]heptan-6-yl]-3-(1-methylpyrrol-2-yl)-1H-pyrazole-5-carboxamide?
The InChIKey is RCLJDMMDXJMNGQ-CXOGBFNASA-N. The full InChI is InChI=1S/C17H23N5O2/c1-21(2)15-14(10-6-8-24-16(10)15)18-17(23)12-9-11(19-20-12)13-5-4-7-22(13)3/h4-5,7,9-10,14-16H,6,8H2,1-3H3,(H,18,23)(H,19,20)/t10-,14+,15-,16-/m1/s1.
What are the key properties of N-[(1R,5R,6S,7R)-7-(dimethylamino)-2-oxabicyclo[3.2.0]heptan-6-yl]-3-(1-methylpyrrol-2-yl)-1H-pyrazole-5-carboxamide?
N-[(1R,5R,6S,7R)-7-(dimethylamino)-2-oxabicyclo[3.2.0]heptan-6-yl]-3-(1-methylpyrrol-2-yl)-1H-pyrazole-5-carboxamide has a molecular weight of 329.40 g/mol, XLogP of 0.86, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1R,5R,6S,7R)-7-(dimethylamino)-2-oxabicyclo[3.2.0]heptan-6-yl]-3-(1-methylpyrrol-2-yl)-1H-pyrazole-5-carboxamide is sourced from PubChem (CID 91791790), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).