(3S)-4-(5-propan-2-yl-1H-pyrazole-3-carbonyl)-1-prop-2-enyl-3-[(4-pyridin-4-ylphenyl)methyl]piperazin-2-one

C26H29N5O2 — CID 124953858

IUPAC(3S)-4-(5-propan-2-yl-1H-pyrazole-3-carbonyl)-1-prop-2-enyl-3-[(4-pyridin-4-ylphenyl)methyl]piperazin-2-one
SMILESC=CCN1CCN(C(=O)c2cc(C(C)C)[nH]n2)[C@@H](Cc2ccc(-c3ccncc3)cc2)C1=O
InChIInChI=1S/C26H29N5O2/c1-4-13-30-14-15-31(25(32)23-17-22(18(2)3)28-29-23)24(26(30)33)16-19-5-7-20(8-6-19)21-9-11-27-12-10-21/h4-12,17-18,24H,1,13-16H2,2-3H3,(H,28,29)/t24-/m0/s1
InChIKeyDYGIZTBKUBOITN-DEOSSOPVSA-N
MW443.55 g/mol
LogP3.68
Rot. Bonds7

About (3S)-4-(5-propan-2-yl-1H-pyrazole-3-carbonyl)-1-prop-2-enyl-3-[(4-pyridin-4-ylphenyl)methyl]piperazin-2-one

(3S)-4-(5-propan-2-yl-1H-pyrazole-3-carbonyl)-1-prop-2-enyl-3-[(4-pyridin-4-ylphenyl)methyl]piperazin-2-one (PubChem CID 124953858) has the molecular formula C26H29N5O2 and a molecular weight of 443.55 g/mol. Its IUPAC name is (3S)-4-(5-propan-2-yl-1H-pyrazole-3-carbonyl)-1-prop-2-enyl-3-[(4-pyridin-4-ylphenyl)methyl]piperazin-2-one.

Molecular Properties

Compound Name(3S)-4-(5-propan-2-yl-1H-pyrazole-3-carbonyl)-1-prop-2-enyl-3-[(4-pyridin-4-ylphenyl)methyl]piperazin-2-one
PubChem CID124953858
Molecular FormulaC26H29N5O2
Molecular Weight443.55 g/mol
Exact Mass443.23
IUPAC Name(3S)-4-(5-propan-2-yl-1H-pyrazole-3-carbonyl)-1-prop-2-enyl-3-[(4-pyridin-4-ylphenyl)methyl]piperazin-2-one
SMILESC=CCN1CCN(C(=O)c2cc(C(C)C)[nH]n2)[C@@H](Cc2ccc(-c3ccncc3)cc2)C1=O
InChIInChI=1S/C26H29N5O2/c1-4-13-30-14-15-31(25(32)23-17-22(18(2)3)28-29-23)24(26(30)33)16-19-5-7-20(8-6-19)21-9-11-27-12-10-21/h4-12,17-18,24H,1,13-16H2,2-3H3,(H,28,29)/t24-/m0/s1
InChIKeyDYGIZTBKUBOITN-DEOSSOPVSA-N
XLogP3.68
TPSA82.19 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500443.55
LogP ≤ 53.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (3S)-4-(5-propan-2-yl-1H-pyrazole-3-carbonyl)-1-prop-2-enyl-3-[(4-pyridin-4-ylphenyl)methyl]piperazin-2-one?
The IUPAC name of (3S)-4-(5-propan-2-yl-1H-pyrazole-3-carbonyl)-1-prop-2-enyl-3-[(4-pyridin-4-ylphenyl)methyl]piperazin-2-one (CID 124953858) is (3S)-4-(5-propan-2-yl-1H-pyrazole-3-carbonyl)-1-prop-2-enyl-3-[(4-pyridin-4-ylphenyl)methyl]piperazin-2-one.
What is the SMILES notation for (3S)-4-(5-propan-2-yl-1H-pyrazole-3-carbonyl)-1-prop-2-enyl-3-[(4-pyridin-4-ylphenyl)methyl]piperazin-2-one?
The canonical SMILES for (3S)-4-(5-propan-2-yl-1H-pyrazole-3-carbonyl)-1-prop-2-enyl-3-[(4-pyridin-4-ylphenyl)methyl]piperazin-2-one is C=CCN1CCN(C(=O)c2cc(C(C)C)[nH]n2)[C@@H](Cc2ccc(-c3ccncc3)cc2)C1=O.
What is the InChIKey of (3S)-4-(5-propan-2-yl-1H-pyrazole-3-carbonyl)-1-prop-2-enyl-3-[(4-pyridin-4-ylphenyl)methyl]piperazin-2-one?
The InChIKey is DYGIZTBKUBOITN-DEOSSOPVSA-N. The full InChI is InChI=1S/C26H29N5O2/c1-4-13-30-14-15-31(25(32)23-17-22(18(2)3)28-29-23)24(26(30)33)16-19-5-7-20(8-6-19)21-9-11-27-12-10-21/h4-12,17-18,24H,1,13-16H2,2-3H3,(H,28,29)/t24-/m0/s1.
What are the key properties of (3S)-4-(5-propan-2-yl-1H-pyrazole-3-carbonyl)-1-prop-2-enyl-3-[(4-pyridin-4-ylphenyl)methyl]piperazin-2-one?
(3S)-4-(5-propan-2-yl-1H-pyrazole-3-carbonyl)-1-prop-2-enyl-3-[(4-pyridin-4-ylphenyl)methyl]piperazin-2-one has a molecular weight of 443.55 g/mol, XLogP of 3.68, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-4-(5-propan-2-yl-1H-pyrazole-3-carbonyl)-1-prop-2-enyl-3-[(4-pyridin-4-ylphenyl)methyl]piperazin-2-one is sourced from PubChem (CID 124953858), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).