4-[1-[5-(4-cyclopropylpiperazine-1-carbonyl)-2-pyridinyl]-4-hydroxypyrazol-3-yl]-2,3-dimethylbenzonitrile

C25H26N6O2 — CID 172707077

IUPAC4-[1-[5-(4-cyclopropylpiperazine-1-carbonyl)-2-pyridinyl]-4-hydroxypyrazol-3-yl]-2,3-dimethylbenzonitrile
SMILESCc1c(C#N)ccc(-c2nn(-c3ccc(C(=O)N4CCN(C5CC5)CC4)cn3)cc2O)c1C
InChIInChI=1S/C25H26N6O2/c1-16-17(2)21(7-3-18(16)13-26)24-22(32)15-31(28-24)23-8-4-19(14-27-23)25(33)30-11-9-29(10-12-30)20-5-6-20/h3-4,7-8,14-15,20,32H,5-6,9-12H2,1-2H3
InChIKeyDSRWQPNLNFDAEZ-UHFFFAOYSA-N
MW442.52 g/mol
LogP3.05
Rot. Bonds4

About 4-[1-[5-(4-cyclopropylpiperazine-1-carbonyl)-2-pyridinyl]-4-hydroxypyrazol-3-yl]-2,3-dimethylbenzonitrile

4-[1-[5-(4-cyclopropylpiperazine-1-carbonyl)-2-pyridinyl]-4-hydroxypyrazol-3-yl]-2,3-dimethylbenzonitrile (PubChem CID 172707077) has the molecular formula C25H26N6O2 and a molecular weight of 442.52 g/mol. Its IUPAC name is 4-[1-[5-(4-cyclopropylpiperazine-1-carbonyl)-2-pyridinyl]-4-hydroxypyrazol-3-yl]-2,3-dimethylbenzonitrile.

Molecular Properties

Compound Name4-[1-[5-(4-cyclopropylpiperazine-1-carbonyl)-2-pyridinyl]-4-hydroxypyrazol-3-yl]-2,3-dimethylbenzonitrile
PubChem CID172707077
Molecular FormulaC25H26N6O2
Molecular Weight442.52 g/mol
Exact Mass442.21
IUPAC Name4-[1-[5-(4-cyclopropylpiperazine-1-carbonyl)-2-pyridinyl]-4-hydroxypyrazol-3-yl]-2,3-dimethylbenzonitrile
SMILESCc1c(C#N)ccc(-c2nn(-c3ccc(C(=O)N4CCN(C5CC5)CC4)cn3)cc2O)c1C
InChIInChI=1S/C25H26N6O2/c1-16-17(2)21(7-3-18(16)13-26)24-22(32)15-31(28-24)23-8-4-19(14-27-23)25(33)30-11-9-29(10-12-30)20-5-6-20/h3-4,7-8,14-15,20,32H,5-6,9-12H2,1-2H3
InChIKeyDSRWQPNLNFDAEZ-UHFFFAOYSA-N
XLogP3.05
TPSA98.28 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500442.52
LogP ≤ 53.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 4-[1-[5-(4-cyclopropylpiperazine-1-carbonyl)-2-pyridinyl]-4-hydroxypyrazol-3-yl]-2,3-dimethylbenzonitrile?
The IUPAC name of 4-[1-[5-(4-cyclopropylpiperazine-1-carbonyl)-2-pyridinyl]-4-hydroxypyrazol-3-yl]-2,3-dimethylbenzonitrile (CID 172707077) is 4-[1-[5-(4-cyclopropylpiperazine-1-carbonyl)-2-pyridinyl]-4-hydroxypyrazol-3-yl]-2,3-dimethylbenzonitrile.
What is the SMILES notation for 4-[1-[5-(4-cyclopropylpiperazine-1-carbonyl)-2-pyridinyl]-4-hydroxypyrazol-3-yl]-2,3-dimethylbenzonitrile?
The canonical SMILES for 4-[1-[5-(4-cyclopropylpiperazine-1-carbonyl)-2-pyridinyl]-4-hydroxypyrazol-3-yl]-2,3-dimethylbenzonitrile is Cc1c(C#N)ccc(-c2nn(-c3ccc(C(=O)N4CCN(C5CC5)CC4)cn3)cc2O)c1C.
What is the InChIKey of 4-[1-[5-(4-cyclopropylpiperazine-1-carbonyl)-2-pyridinyl]-4-hydroxypyrazol-3-yl]-2,3-dimethylbenzonitrile?
The InChIKey is DSRWQPNLNFDAEZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H26N6O2/c1-16-17(2)21(7-3-18(16)13-26)24-22(32)15-31(28-24)23-8-4-19(14-27-23)25(33)30-11-9-29(10-12-30)20-5-6-20/h3-4,7-8,14-15,20,32H,5-6,9-12H2,1-2H3.
What are the key properties of 4-[1-[5-(4-cyclopropylpiperazine-1-carbonyl)-2-pyridinyl]-4-hydroxypyrazol-3-yl]-2,3-dimethylbenzonitrile?
4-[1-[5-(4-cyclopropylpiperazine-1-carbonyl)-2-pyridinyl]-4-hydroxypyrazol-3-yl]-2,3-dimethylbenzonitrile has a molecular weight of 442.52 g/mol, XLogP of 3.05, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[1-[5-(4-cyclopropylpiperazine-1-carbonyl)-2-pyridinyl]-4-hydroxypyrazol-3-yl]-2,3-dimethylbenzonitrile is sourced from PubChem (CID 172707077), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).