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

C26H31N5O2 — CID 124985501

IUPAC(3R)-4-(5-propan-2-yl-1H-pyrazole-3-carbonyl)-1-propyl-3-[(4-pyridin-4-ylphenyl)methyl]piperazin-2-one
SMILESCCCN1CCN(C(=O)c2cc(C(C)C)[nH]n2)[C@H](Cc2ccc(-c3ccncc3)cc2)C1=O
InChIInChI=1S/C26H31N5O2/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/h5-12,17-18,24H,4,13-16H2,1-3H3,(H,28,29)/t24-/m1/s1
InChIKeyNSGQTHYJBHBAAQ-XMMPIXPASA-N
MW445.57 g/mol
LogP3.90
Rot. Bonds7

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

(3R)-4-(5-propan-2-yl-1H-pyrazole-3-carbonyl)-1-propyl-3-[(4-pyridin-4-ylphenyl)methyl]piperazin-2-one (PubChem CID 124985501) has the molecular formula C26H31N5O2 and a molecular weight of 445.57 g/mol. Its IUPAC name is (3R)-4-(5-propan-2-yl-1H-pyrazole-3-carbonyl)-1-propyl-3-[(4-pyridin-4-ylphenyl)methyl]piperazin-2-one.

Molecular Properties

Compound Name(3R)-4-(5-propan-2-yl-1H-pyrazole-3-carbonyl)-1-propyl-3-[(4-pyridin-4-ylphenyl)methyl]piperazin-2-one
PubChem CID124985501
Molecular FormulaC26H31N5O2
Molecular Weight445.57 g/mol
Exact Mass445.25
IUPAC Name(3R)-4-(5-propan-2-yl-1H-pyrazole-3-carbonyl)-1-propyl-3-[(4-pyridin-4-ylphenyl)methyl]piperazin-2-one
SMILESCCCN1CCN(C(=O)c2cc(C(C)C)[nH]n2)[C@H](Cc2ccc(-c3ccncc3)cc2)C1=O
InChIInChI=1S/C26H31N5O2/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/h5-12,17-18,24H,4,13-16H2,1-3H3,(H,28,29)/t24-/m1/s1
InChIKeyNSGQTHYJBHBAAQ-XMMPIXPASA-N
XLogP3.90
TPSA82.19 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500445.57
LogP ≤ 53.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (3R)-4-(5-propan-2-yl-1H-pyrazole-3-carbonyl)-1-propyl-3-[(4-pyridin-4-ylphenyl)methyl]piperazin-2-one?
The IUPAC name of (3R)-4-(5-propan-2-yl-1H-pyrazole-3-carbonyl)-1-propyl-3-[(4-pyridin-4-ylphenyl)methyl]piperazin-2-one (CID 124985501) is (3R)-4-(5-propan-2-yl-1H-pyrazole-3-carbonyl)-1-propyl-3-[(4-pyridin-4-ylphenyl)methyl]piperazin-2-one.
What is the SMILES notation for (3R)-4-(5-propan-2-yl-1H-pyrazole-3-carbonyl)-1-propyl-3-[(4-pyridin-4-ylphenyl)methyl]piperazin-2-one?
The canonical SMILES for (3R)-4-(5-propan-2-yl-1H-pyrazole-3-carbonyl)-1-propyl-3-[(4-pyridin-4-ylphenyl)methyl]piperazin-2-one is CCCN1CCN(C(=O)c2cc(C(C)C)[nH]n2)[C@H](Cc2ccc(-c3ccncc3)cc2)C1=O.
What is the InChIKey of (3R)-4-(5-propan-2-yl-1H-pyrazole-3-carbonyl)-1-propyl-3-[(4-pyridin-4-ylphenyl)methyl]piperazin-2-one?
The InChIKey is NSGQTHYJBHBAAQ-XMMPIXPASA-N. The full InChI is InChI=1S/C26H31N5O2/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/h5-12,17-18,24H,4,13-16H2,1-3H3,(H,28,29)/t24-/m1/s1.
What are the key properties of (3R)-4-(5-propan-2-yl-1H-pyrazole-3-carbonyl)-1-propyl-3-[(4-pyridin-4-ylphenyl)methyl]piperazin-2-one?
(3R)-4-(5-propan-2-yl-1H-pyrazole-3-carbonyl)-1-propyl-3-[(4-pyridin-4-ylphenyl)methyl]piperazin-2-one has a molecular weight of 445.57 g/mol, XLogP of 3.90, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-4-(5-propan-2-yl-1H-pyrazole-3-carbonyl)-1-propyl-3-[(4-pyridin-4-ylphenyl)methyl]piperazin-2-one is sourced from PubChem (CID 124985501), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).