2-[(3aR,7aR)-2-(1H-pyrazole-5-carbonyl)-3,3a,4,6,7,7a-hexahydro-1H-pyrrolo[3,4-c]pyridin-5-yl]-N-methylacetamide

C14H21N5O2 — CID 97402525

IUPAC2-[(3aR,7aR)-2-(1H-pyrazole-5-carbonyl)-3,3a,4,6,7,7a-hexahydro-1H-pyrrolo[3,4-c]pyridin-5-yl]-N-methylacetamide
SMILESCNC(=O)CN1CC[C@H]2CN(C(=O)c3ccn[nH]3)C[C@H]2C1
InChIInChI=1S/C14H21N5O2/c1-15-13(20)9-18-5-3-10-7-19(8-11(10)6-18)14(21)12-2-4-16-17-12/h2,4,10-11H,3,5-9H2,1H3,(H,15,20)(H,16,17)/t10-,11+/m0/s1
InChIKeyOZKYADGXOZBUEM-WDEREUQCSA-N
MW291.35 g/mol
LogP-0.45
Rot. Bonds3

About 2-[(3aR,7aR)-2-(1H-pyrazole-5-carbonyl)-3,3a,4,6,7,7a-hexahydro-1H-pyrrolo[3,4-c]pyridin-5-yl]-N-methylacetamide

2-[(3aR,7aR)-2-(1H-pyrazole-5-carbonyl)-3,3a,4,6,7,7a-hexahydro-1H-pyrrolo[3,4-c]pyridin-5-yl]-N-methylacetamide (PubChem CID 97402525) has the molecular formula C14H21N5O2 and a molecular weight of 291.35 g/mol. Its IUPAC name is 2-[(3aR,7aR)-2-(1H-pyrazole-5-carbonyl)-3,3a,4,6,7,7a-hexahydro-1H-pyrrolo[3,4-c]pyridin-5-yl]-N-methylacetamide.

Molecular Properties

Compound Name2-[(3aR,7aR)-2-(1H-pyrazole-5-carbonyl)-3,3a,4,6,7,7a-hexahydro-1H-pyrrolo[3,4-c]pyridin-5-yl]-N-methylacetamide
PubChem CID97402525
Molecular FormulaC14H21N5O2
Molecular Weight291.35 g/mol
Exact Mass291.17
IUPAC Name2-[(3aR,7aR)-2-(1H-pyrazole-5-carbonyl)-3,3a,4,6,7,7a-hexahydro-1H-pyrrolo[3,4-c]pyridin-5-yl]-N-methylacetamide
SMILESCNC(=O)CN1CC[C@H]2CN(C(=O)c3ccn[nH]3)C[C@H]2C1
InChIInChI=1S/C14H21N5O2/c1-15-13(20)9-18-5-3-10-7-19(8-11(10)6-18)14(21)12-2-4-16-17-12/h2,4,10-11H,3,5-9H2,1H3,(H,15,20)(H,16,17)/t10-,11+/m0/s1
InChIKeyOZKYADGXOZBUEM-WDEREUQCSA-N
XLogP-0.45
TPSA81.33 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.35
LogP ≤ 5-0.45
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-[(3aR,7aR)-2-(1H-pyrazole-5-carbonyl)-3,3a,4,6,7,7a-hexahydro-1H-pyrrolo[3,4-c]pyridin-5-yl]-N-methylacetamide?
The IUPAC name of 2-[(3aR,7aR)-2-(1H-pyrazole-5-carbonyl)-3,3a,4,6,7,7a-hexahydro-1H-pyrrolo[3,4-c]pyridin-5-yl]-N-methylacetamide (CID 97402525) is 2-[(3aR,7aR)-2-(1H-pyrazole-5-carbonyl)-3,3a,4,6,7,7a-hexahydro-1H-pyrrolo[3,4-c]pyridin-5-yl]-N-methylacetamide.
What is the SMILES notation for 2-[(3aR,7aR)-2-(1H-pyrazole-5-carbonyl)-3,3a,4,6,7,7a-hexahydro-1H-pyrrolo[3,4-c]pyridin-5-yl]-N-methylacetamide?
The canonical SMILES for 2-[(3aR,7aR)-2-(1H-pyrazole-5-carbonyl)-3,3a,4,6,7,7a-hexahydro-1H-pyrrolo[3,4-c]pyridin-5-yl]-N-methylacetamide is CNC(=O)CN1CC[C@H]2CN(C(=O)c3ccn[nH]3)C[C@H]2C1.
What is the InChIKey of 2-[(3aR,7aR)-2-(1H-pyrazole-5-carbonyl)-3,3a,4,6,7,7a-hexahydro-1H-pyrrolo[3,4-c]pyridin-5-yl]-N-methylacetamide?
The InChIKey is OZKYADGXOZBUEM-WDEREUQCSA-N. The full InChI is InChI=1S/C14H21N5O2/c1-15-13(20)9-18-5-3-10-7-19(8-11(10)6-18)14(21)12-2-4-16-17-12/h2,4,10-11H,3,5-9H2,1H3,(H,15,20)(H,16,17)/t10-,11+/m0/s1.
What are the key properties of 2-[(3aR,7aR)-2-(1H-pyrazole-5-carbonyl)-3,3a,4,6,7,7a-hexahydro-1H-pyrrolo[3,4-c]pyridin-5-yl]-N-methylacetamide?
2-[(3aR,7aR)-2-(1H-pyrazole-5-carbonyl)-3,3a,4,6,7,7a-hexahydro-1H-pyrrolo[3,4-c]pyridin-5-yl]-N-methylacetamide has a molecular weight of 291.35 g/mol, XLogP of -0.45, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3aR,7aR)-2-(1H-pyrazole-5-carbonyl)-3,3a,4,6,7,7a-hexahydro-1H-pyrrolo[3,4-c]pyridin-5-yl]-N-methylacetamide is sourced from PubChem (CID 97402525), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).