(1S,5R)-3-[3-(4-chloropyrazol-1-yl)propanoyl]-6-(cyclopropylmethyl)-3,6-diazabicyclo[3.2.2]nonan-7-one

C17H23ClN4O2 — CID 70738395

IUPAC(1S,5R)-3-[3-(4-chloropyrazol-1-yl)propanoyl]-6-(cyclopropylmethyl)-3,6-diazabicyclo[3.2.2]nonan-7-one
SMILESO=C(CCn1cc(Cl)cn1)N1C[C@@H]2CC[C@H](C1)N(CC1CC1)C2=O
InChIInChI=1S/C17H23ClN4O2/c18-14-7-19-21(10-14)6-5-16(23)20-9-13-3-4-15(11-20)22(17(13)24)8-12-1-2-12/h7,10,12-13,15H,1-6,8-9,11H2/t13-,15+/m0/s1
InChIKeyKAWPVUYEGLGVHD-DZGCQCFKSA-N
MW350.85 g/mol
LogP1.79
Rot. Bonds5

About (1S,5R)-3-[3-(4-chloropyrazol-1-yl)propanoyl]-6-(cyclopropylmethyl)-3,6-diazabicyclo[3.2.2]nonan-7-one

(1S,5R)-3-[3-(4-chloropyrazol-1-yl)propanoyl]-6-(cyclopropylmethyl)-3,6-diazabicyclo[3.2.2]nonan-7-one (PubChem CID 70738395) has the molecular formula C17H23ClN4O2 and a molecular weight of 350.85 g/mol. Its IUPAC name is (1S,5R)-3-[3-(4-chloropyrazol-1-yl)propanoyl]-6-(cyclopropylmethyl)-3,6-diazabicyclo[3.2.2]nonan-7-one.

Molecular Properties

Compound Name(1S,5R)-3-[3-(4-chloropyrazol-1-yl)propanoyl]-6-(cyclopropylmethyl)-3,6-diazabicyclo[3.2.2]nonan-7-one
PubChem CID70738395
Molecular FormulaC17H23ClN4O2
Molecular Weight350.85 g/mol
Exact Mass350.15
IUPAC Name(1S,5R)-3-[3-(4-chloropyrazol-1-yl)propanoyl]-6-(cyclopropylmethyl)-3,6-diazabicyclo[3.2.2]nonan-7-one
SMILESO=C(CCn1cc(Cl)cn1)N1C[C@@H]2CC[C@H](C1)N(CC1CC1)C2=O
InChIInChI=1S/C17H23ClN4O2/c18-14-7-19-21(10-14)6-5-16(23)20-9-13-3-4-15(11-20)22(17(13)24)8-12-1-2-12/h7,10,12-13,15H,1-6,8-9,11H2/t13-,15+/m0/s1
InChIKeyKAWPVUYEGLGVHD-DZGCQCFKSA-N
XLogP1.79
TPSA58.44 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.85
LogP ≤ 51.79
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (1S,5R)-3-[3-(4-chloropyrazol-1-yl)propanoyl]-6-(cyclopropylmethyl)-3,6-diazabicyclo[3.2.2]nonan-7-one?
The IUPAC name of (1S,5R)-3-[3-(4-chloropyrazol-1-yl)propanoyl]-6-(cyclopropylmethyl)-3,6-diazabicyclo[3.2.2]nonan-7-one (CID 70738395) is (1S,5R)-3-[3-(4-chloropyrazol-1-yl)propanoyl]-6-(cyclopropylmethyl)-3,6-diazabicyclo[3.2.2]nonan-7-one.
What is the SMILES notation for (1S,5R)-3-[3-(4-chloropyrazol-1-yl)propanoyl]-6-(cyclopropylmethyl)-3,6-diazabicyclo[3.2.2]nonan-7-one?
The canonical SMILES for (1S,5R)-3-[3-(4-chloropyrazol-1-yl)propanoyl]-6-(cyclopropylmethyl)-3,6-diazabicyclo[3.2.2]nonan-7-one is O=C(CCn1cc(Cl)cn1)N1C[C@@H]2CC[C@H](C1)N(CC1CC1)C2=O.
What is the InChIKey of (1S,5R)-3-[3-(4-chloropyrazol-1-yl)propanoyl]-6-(cyclopropylmethyl)-3,6-diazabicyclo[3.2.2]nonan-7-one?
The InChIKey is KAWPVUYEGLGVHD-DZGCQCFKSA-N. The full InChI is InChI=1S/C17H23ClN4O2/c18-14-7-19-21(10-14)6-5-16(23)20-9-13-3-4-15(11-20)22(17(13)24)8-12-1-2-12/h7,10,12-13,15H,1-6,8-9,11H2/t13-,15+/m0/s1.
What are the key properties of (1S,5R)-3-[3-(4-chloropyrazol-1-yl)propanoyl]-6-(cyclopropylmethyl)-3,6-diazabicyclo[3.2.2]nonan-7-one?
(1S,5R)-3-[3-(4-chloropyrazol-1-yl)propanoyl]-6-(cyclopropylmethyl)-3,6-diazabicyclo[3.2.2]nonan-7-one has a molecular weight of 350.85 g/mol, XLogP of 1.79, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,5R)-3-[3-(4-chloropyrazol-1-yl)propanoyl]-6-(cyclopropylmethyl)-3,6-diazabicyclo[3.2.2]nonan-7-one is sourced from PubChem (CID 70738395), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).