2-[4-[1-(3,5-dichloro-2-pyridinyl)-5-(trifluoromethyl)pyrazole-4-carbonyl]piperazin-1-yl]-N-prop-2-ynylacetamide

C19H17Cl2F3N6O2 — CID 166198058

IUPAC2-[4-[1-(3,5-dichloro-2-pyridinyl)-5-(trifluoromethyl)pyrazole-4-carbonyl]piperazin-1-yl]-N-prop-2-ynylacetamide
SMILESC#CCNC(=O)CN1CCN(C(=O)c2cnn(-c3ncc(Cl)cc3Cl)c2C(F)(F)F)CC1
InChIInChI=1S/C19H17Cl2F3N6O2/c1-2-3-25-15(31)11-28-4-6-29(7-5-28)18(32)13-10-27-30(16(13)19(22,23)24)17-14(21)8-12(20)9-26-17/h1,8-10H,3-7,11H2,(H,25,31)
InChIKeyZAFFXHOGBVYSTA-UHFFFAOYSA-N
MW489.29 g/mol
LogP2.10
Rot. Bonds5

About 2-[4-[1-(3,5-dichloro-2-pyridinyl)-5-(trifluoromethyl)pyrazole-4-carbonyl]piperazin-1-yl]-N-prop-2-ynylacetamide

2-[4-[1-(3,5-dichloro-2-pyridinyl)-5-(trifluoromethyl)pyrazole-4-carbonyl]piperazin-1-yl]-N-prop-2-ynylacetamide (PubChem CID 166198058) has the molecular formula C19H17Cl2F3N6O2 and a molecular weight of 489.29 g/mol. Its IUPAC name is 2-[4-[1-(3,5-dichloro-2-pyridinyl)-5-(trifluoromethyl)pyrazole-4-carbonyl]piperazin-1-yl]-N-prop-2-ynylacetamide.

Molecular Properties

Compound Name2-[4-[1-(3,5-dichloro-2-pyridinyl)-5-(trifluoromethyl)pyrazole-4-carbonyl]piperazin-1-yl]-N-prop-2-ynylacetamide
PubChem CID166198058
Molecular FormulaC19H17Cl2F3N6O2
Molecular Weight489.29 g/mol
Exact Mass488.07
IUPAC Name2-[4-[1-(3,5-dichloro-2-pyridinyl)-5-(trifluoromethyl)pyrazole-4-carbonyl]piperazin-1-yl]-N-prop-2-ynylacetamide
SMILESC#CCNC(=O)CN1CCN(C(=O)c2cnn(-c3ncc(Cl)cc3Cl)c2C(F)(F)F)CC1
InChIInChI=1S/C19H17Cl2F3N6O2/c1-2-3-25-15(31)11-28-4-6-29(7-5-28)18(32)13-10-27-30(16(13)19(22,23)24)17-14(21)8-12(20)9-26-17/h1,8-10H,3-7,11H2,(H,25,31)
InChIKeyZAFFXHOGBVYSTA-UHFFFAOYSA-N
XLogP2.10
TPSA83.36 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500489.29
LogP ≤ 52.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[4-[1-(3,5-dichloro-2-pyridinyl)-5-(trifluoromethyl)pyrazole-4-carbonyl]piperazin-1-yl]-N-prop-2-ynylacetamide?
The IUPAC name of 2-[4-[1-(3,5-dichloro-2-pyridinyl)-5-(trifluoromethyl)pyrazole-4-carbonyl]piperazin-1-yl]-N-prop-2-ynylacetamide (CID 166198058) is 2-[4-[1-(3,5-dichloro-2-pyridinyl)-5-(trifluoromethyl)pyrazole-4-carbonyl]piperazin-1-yl]-N-prop-2-ynylacetamide.
What is the SMILES notation for 2-[4-[1-(3,5-dichloro-2-pyridinyl)-5-(trifluoromethyl)pyrazole-4-carbonyl]piperazin-1-yl]-N-prop-2-ynylacetamide?
The canonical SMILES for 2-[4-[1-(3,5-dichloro-2-pyridinyl)-5-(trifluoromethyl)pyrazole-4-carbonyl]piperazin-1-yl]-N-prop-2-ynylacetamide is C#CCNC(=O)CN1CCN(C(=O)c2cnn(-c3ncc(Cl)cc3Cl)c2C(F)(F)F)CC1.
What is the InChIKey of 2-[4-[1-(3,5-dichloro-2-pyridinyl)-5-(trifluoromethyl)pyrazole-4-carbonyl]piperazin-1-yl]-N-prop-2-ynylacetamide?
The InChIKey is ZAFFXHOGBVYSTA-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H17Cl2F3N6O2/c1-2-3-25-15(31)11-28-4-6-29(7-5-28)18(32)13-10-27-30(16(13)19(22,23)24)17-14(21)8-12(20)9-26-17/h1,8-10H,3-7,11H2,(H,25,31).
What are the key properties of 2-[4-[1-(3,5-dichloro-2-pyridinyl)-5-(trifluoromethyl)pyrazole-4-carbonyl]piperazin-1-yl]-N-prop-2-ynylacetamide?
2-[4-[1-(3,5-dichloro-2-pyridinyl)-5-(trifluoromethyl)pyrazole-4-carbonyl]piperazin-1-yl]-N-prop-2-ynylacetamide has a molecular weight of 489.29 g/mol, XLogP of 2.10, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[1-(3,5-dichloro-2-pyridinyl)-5-(trifluoromethyl)pyrazole-4-carbonyl]piperazin-1-yl]-N-prop-2-ynylacetamide is sourced from PubChem (CID 166198058), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).