(3S)-1-[4-(1H-imidazol-2-yl)piperazin-1-yl]-3-(1-methylpyrazol-4-yl)butan-1-one

C15H22N6O — CID 164640415

IUPAC(3S)-1-[4-(1H-imidazol-2-yl)piperazin-1-yl]-3-(1-methylpyrazol-4-yl)butan-1-one
SMILESC[C@@H](CC(=O)N1CCN(c2ncc[nH]2)CC1)c1cnn(C)c1
InChIInChI=1S/C15H22N6O/c1-12(13-10-18-19(2)11-13)9-14(22)20-5-7-21(8-6-20)15-16-3-4-17-15/h3-4,10-12H,5-9H2,1-2H3,(H,16,17)/t12-/m0/s1
InChIKeyPDISWXUDJKUJLU-LBPRGKRZSA-N
MW302.38 g/mol
LogP0.99
Rot. Bonds4

About (3S)-1-[4-(1H-imidazol-2-yl)piperazin-1-yl]-3-(1-methylpyrazol-4-yl)butan-1-one

(3S)-1-[4-(1H-imidazol-2-yl)piperazin-1-yl]-3-(1-methylpyrazol-4-yl)butan-1-one (PubChem CID 164640415) has the molecular formula C15H22N6O and a molecular weight of 302.38 g/mol. Its IUPAC name is (3S)-1-[4-(1H-imidazol-2-yl)piperazin-1-yl]-3-(1-methylpyrazol-4-yl)butan-1-one.

Molecular Properties

Compound Name(3S)-1-[4-(1H-imidazol-2-yl)piperazin-1-yl]-3-(1-methylpyrazol-4-yl)butan-1-one
PubChem CID164640415
Molecular FormulaC15H22N6O
Molecular Weight302.38 g/mol
Exact Mass302.19
IUPAC Name(3S)-1-[4-(1H-imidazol-2-yl)piperazin-1-yl]-3-(1-methylpyrazol-4-yl)butan-1-one
SMILESC[C@@H](CC(=O)N1CCN(c2ncc[nH]2)CC1)c1cnn(C)c1
InChIInChI=1S/C15H22N6O/c1-12(13-10-18-19(2)11-13)9-14(22)20-5-7-21(8-6-20)15-16-3-4-17-15/h3-4,10-12H,5-9H2,1-2H3,(H,16,17)/t12-/m0/s1
InChIKeyPDISWXUDJKUJLU-LBPRGKRZSA-N
XLogP0.99
TPSA70.05 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.38
LogP ≤ 50.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (3S)-1-[4-(1H-imidazol-2-yl)piperazin-1-yl]-3-(1-methylpyrazol-4-yl)butan-1-one?
The IUPAC name of (3S)-1-[4-(1H-imidazol-2-yl)piperazin-1-yl]-3-(1-methylpyrazol-4-yl)butan-1-one (CID 164640415) is (3S)-1-[4-(1H-imidazol-2-yl)piperazin-1-yl]-3-(1-methylpyrazol-4-yl)butan-1-one.
What is the SMILES notation for (3S)-1-[4-(1H-imidazol-2-yl)piperazin-1-yl]-3-(1-methylpyrazol-4-yl)butan-1-one?
The canonical SMILES for (3S)-1-[4-(1H-imidazol-2-yl)piperazin-1-yl]-3-(1-methylpyrazol-4-yl)butan-1-one is C[C@@H](CC(=O)N1CCN(c2ncc[nH]2)CC1)c1cnn(C)c1.
What is the InChIKey of (3S)-1-[4-(1H-imidazol-2-yl)piperazin-1-yl]-3-(1-methylpyrazol-4-yl)butan-1-one?
The InChIKey is PDISWXUDJKUJLU-LBPRGKRZSA-N. The full InChI is InChI=1S/C15H22N6O/c1-12(13-10-18-19(2)11-13)9-14(22)20-5-7-21(8-6-20)15-16-3-4-17-15/h3-4,10-12H,5-9H2,1-2H3,(H,16,17)/t12-/m0/s1.
What are the key properties of (3S)-1-[4-(1H-imidazol-2-yl)piperazin-1-yl]-3-(1-methylpyrazol-4-yl)butan-1-one?
(3S)-1-[4-(1H-imidazol-2-yl)piperazin-1-yl]-3-(1-methylpyrazol-4-yl)butan-1-one has a molecular weight of 302.38 g/mol, XLogP of 0.99, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-1-[4-(1H-imidazol-2-yl)piperazin-1-yl]-3-(1-methylpyrazol-4-yl)butan-1-one is sourced from PubChem (CID 164640415), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).