(5S)-2-(4-chloro-1-methylpyrazole-5-carbonyl)-7-(cyclopropylmethyl)-2,7-diazaspiro[4.5]decan-6-one

C17H23ClN4O2 — CID 97126262

IUPAC(5S)-2-(4-chloro-1-methylpyrazole-5-carbonyl)-7-(cyclopropylmethyl)-2,7-diazaspiro[4.5]decan-6-one
SMILESCn1ncc(Cl)c1C(=O)N1CC[C@@]2(CCCN(CC3CC3)C2=O)C1
InChIInChI=1S/C17H23ClN4O2/c1-20-14(13(18)9-19-20)15(23)22-8-6-17(11-22)5-2-7-21(16(17)24)10-12-3-4-12/h9,12H,2-8,10-11H2,1H3/t17-/m0/s1
InChIKeyCXCRAOUQNUXDEC-KRWDZBQOSA-N
MW350.85 g/mol
LogP1.94
Rot. Bonds3

About (5S)-2-(4-chloro-1-methylpyrazole-5-carbonyl)-7-(cyclopropylmethyl)-2,7-diazaspiro[4.5]decan-6-one

(5S)-2-(4-chloro-1-methylpyrazole-5-carbonyl)-7-(cyclopropylmethyl)-2,7-diazaspiro[4.5]decan-6-one (PubChem CID 97126262) has the molecular formula C17H23ClN4O2 and a molecular weight of 350.85 g/mol. Its IUPAC name is (5S)-2-(4-chloro-1-methylpyrazole-5-carbonyl)-7-(cyclopropylmethyl)-2,7-diazaspiro[4.5]decan-6-one.

Molecular Properties

Compound Name(5S)-2-(4-chloro-1-methylpyrazole-5-carbonyl)-7-(cyclopropylmethyl)-2,7-diazaspiro[4.5]decan-6-one
PubChem CID97126262
Molecular FormulaC17H23ClN4O2
Molecular Weight350.85 g/mol
Exact Mass350.15
IUPAC Name(5S)-2-(4-chloro-1-methylpyrazole-5-carbonyl)-7-(cyclopropylmethyl)-2,7-diazaspiro[4.5]decan-6-one
SMILESCn1ncc(Cl)c1C(=O)N1CC[C@@]2(CCCN(CC3CC3)C2=O)C1
InChIInChI=1S/C17H23ClN4O2/c1-20-14(13(18)9-19-20)15(23)22-8-6-17(11-22)5-2-7-21(16(17)24)10-12-3-4-12/h9,12H,2-8,10-11H2,1H3/t17-/m0/s1
InChIKeyCXCRAOUQNUXDEC-KRWDZBQOSA-N
XLogP1.94
TPSA58.44 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.85
LogP ≤ 51.94
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (5S)-2-(4-chloro-1-methylpyrazole-5-carbonyl)-7-(cyclopropylmethyl)-2,7-diazaspiro[4.5]decan-6-one?
The IUPAC name of (5S)-2-(4-chloro-1-methylpyrazole-5-carbonyl)-7-(cyclopropylmethyl)-2,7-diazaspiro[4.5]decan-6-one (CID 97126262) is (5S)-2-(4-chloro-1-methylpyrazole-5-carbonyl)-7-(cyclopropylmethyl)-2,7-diazaspiro[4.5]decan-6-one.
What is the SMILES notation for (5S)-2-(4-chloro-1-methylpyrazole-5-carbonyl)-7-(cyclopropylmethyl)-2,7-diazaspiro[4.5]decan-6-one?
The canonical SMILES for (5S)-2-(4-chloro-1-methylpyrazole-5-carbonyl)-7-(cyclopropylmethyl)-2,7-diazaspiro[4.5]decan-6-one is Cn1ncc(Cl)c1C(=O)N1CC[C@@]2(CCCN(CC3CC3)C2=O)C1.
What is the InChIKey of (5S)-2-(4-chloro-1-methylpyrazole-5-carbonyl)-7-(cyclopropylmethyl)-2,7-diazaspiro[4.5]decan-6-one?
The InChIKey is CXCRAOUQNUXDEC-KRWDZBQOSA-N. The full InChI is InChI=1S/C17H23ClN4O2/c1-20-14(13(18)9-19-20)15(23)22-8-6-17(11-22)5-2-7-21(16(17)24)10-12-3-4-12/h9,12H,2-8,10-11H2,1H3/t17-/m0/s1.
What are the key properties of (5S)-2-(4-chloro-1-methylpyrazole-5-carbonyl)-7-(cyclopropylmethyl)-2,7-diazaspiro[4.5]decan-6-one?
(5S)-2-(4-chloro-1-methylpyrazole-5-carbonyl)-7-(cyclopropylmethyl)-2,7-diazaspiro[4.5]decan-6-one has a molecular weight of 350.85 g/mol, XLogP of 1.94, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (5S)-2-(4-chloro-1-methylpyrazole-5-carbonyl)-7-(cyclopropylmethyl)-2,7-diazaspiro[4.5]decan-6-one is sourced from PubChem (CID 97126262), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).