(E)-3-(1-ethylpyrazol-4-yl)-N-[1-[(2,3,5,6-tetrafluorophenyl)methyl]pyrazol-3-yl]prop-2-enamide

C18H15F4N5O — CID 999008

IUPAC(E)-3-(1-ethylpyrazol-4-yl)-N-[1-[(2,3,5,6-tetrafluorophenyl)methyl]pyrazol-3-yl]prop-2-enamide
SMILESCCn1cc(/C=C/C(=O)Nc2ccn(Cc3c(F)c(F)cc(F)c3F)n2)cn1
InChIInChI=1S/C18H15F4N5O/c1-2-26-9-11(8-23-26)3-4-16(28)24-15-5-6-27(25-15)10-12-17(21)13(19)7-14(20)18(12)22/h3-9H,2,10H2,1H3,(H,24,25,28)/b4-3+
InChIKeyXVGNTEMJJLVICT-ONEGZZNKSA-N
MW393.34 g/mol
LogP3.36
Rot. Bonds6

About (E)-3-(1-ethylpyrazol-4-yl)-N-[1-[(2,3,5,6-tetrafluorophenyl)methyl]pyrazol-3-yl]prop-2-enamide

(E)-3-(1-ethylpyrazol-4-yl)-N-[1-[(2,3,5,6-tetrafluorophenyl)methyl]pyrazol-3-yl]prop-2-enamide (PubChem CID 999008) has the molecular formula C18H15F4N5O and a molecular weight of 393.34 g/mol. Its IUPAC name is (E)-3-(1-ethylpyrazol-4-yl)-N-[1-[(2,3,5,6-tetrafluorophenyl)methyl]pyrazol-3-yl]prop-2-enamide.

Molecular Properties

Compound Name(E)-3-(1-ethylpyrazol-4-yl)-N-[1-[(2,3,5,6-tetrafluorophenyl)methyl]pyrazol-3-yl]prop-2-enamide
PubChem CID999008
Molecular FormulaC18H15F4N5O
Molecular Weight393.34 g/mol
Exact Mass393.12
IUPAC Name(E)-3-(1-ethylpyrazol-4-yl)-N-[1-[(2,3,5,6-tetrafluorophenyl)methyl]pyrazol-3-yl]prop-2-enamide
SMILESCCn1cc(/C=C/C(=O)Nc2ccn(Cc3c(F)c(F)cc(F)c3F)n2)cn1
InChIInChI=1S/C18H15F4N5O/c1-2-26-9-11(8-23-26)3-4-16(28)24-15-5-6-27(25-15)10-12-17(21)13(19)7-14(20)18(12)22/h3-9H,2,10H2,1H3,(H,24,25,28)/b4-3+
InChIKeyXVGNTEMJJLVICT-ONEGZZNKSA-N
XLogP3.36
TPSA64.74 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.34
LogP ≤ 53.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

4-methyl-N-(1-methyl-1H-pyrazol-3-yl)benzamide
CID 4865337
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CID 1000185
2-{4-nitro-1H-pyrazol-1-yl}-N-[1-(2,3,4,5,6-pentafluorobenzyl)-1H-pyrazol-3-yl]acetamide
CID 1767407
Gsk-5498A
CID 46945384
N-[1-[(3,4-difluorophenyl)methyl]pyrazol-3-yl]-2-(4-propan-2-ylphenyl)acetamide
CID 118560592
N-(1-benzyl-1H-pyrazol-3-yl)acetamide
CID 12572469
N-(1-benzyl-1H-pyrazol-3-yl)-3-fluorobenzamide
CID 1509639
N-[1-(4-fluorobenzyl)-3-methyl-1H-pyrazol-5-yl]-4-(3-nitro-1H-pyrazol-1-yl)butanamide
CID 1511640
3-(1-ethyl-1H-pyrazol-4-yl)-N-[1-(2,3,4,5,6-pentafluorobenzyl)-1H-pyrazol-3-yl]acrylamide
CID 6208824
N-(1-benzyl-1H-pyrazol-3-yl)-2-phenylacetamide
CID 6458316
N-(1-{1-[(1-ethyl-1H-pyrazol-4-yl)methyl]-4-piperidinyl}-1H-pyrazol-5-yl)-3-phenylpropanamide
CID 24790481
N-(1-{1-[(1-methyl-1H-pyrazol-4-yl)methyl]-4-piperidinyl}-1H-pyrazol-5-yl)-3-phenylpropanamide
CID 24790657

Frequently Asked Questions

What is the IUPAC name of (E)-3-(1-ethylpyrazol-4-yl)-N-[1-[(2,3,5,6-tetrafluorophenyl)methyl]pyrazol-3-yl]prop-2-enamide?
The IUPAC name of (E)-3-(1-ethylpyrazol-4-yl)-N-[1-[(2,3,5,6-tetrafluorophenyl)methyl]pyrazol-3-yl]prop-2-enamide (CID 999008) is (E)-3-(1-ethylpyrazol-4-yl)-N-[1-[(2,3,5,6-tetrafluorophenyl)methyl]pyrazol-3-yl]prop-2-enamide.
What is the SMILES notation for (E)-3-(1-ethylpyrazol-4-yl)-N-[1-[(2,3,5,6-tetrafluorophenyl)methyl]pyrazol-3-yl]prop-2-enamide?
The canonical SMILES for (E)-3-(1-ethylpyrazol-4-yl)-N-[1-[(2,3,5,6-tetrafluorophenyl)methyl]pyrazol-3-yl]prop-2-enamide is CCn1cc(/C=C/C(=O)Nc2ccn(Cc3c(F)c(F)cc(F)c3F)n2)cn1.
What is the InChIKey of (E)-3-(1-ethylpyrazol-4-yl)-N-[1-[(2,3,5,6-tetrafluorophenyl)methyl]pyrazol-3-yl]prop-2-enamide?
The InChIKey is XVGNTEMJJLVICT-ONEGZZNKSA-N. The full InChI is InChI=1S/C18H15F4N5O/c1-2-26-9-11(8-23-26)3-4-16(28)24-15-5-6-27(25-15)10-12-17(21)13(19)7-14(20)18(12)22/h3-9H,2,10H2,1H3,(H,24,25,28)/b4-3+.
What are the key properties of (E)-3-(1-ethylpyrazol-4-yl)-N-[1-[(2,3,5,6-tetrafluorophenyl)methyl]pyrazol-3-yl]prop-2-enamide?
(E)-3-(1-ethylpyrazol-4-yl)-N-[1-[(2,3,5,6-tetrafluorophenyl)methyl]pyrazol-3-yl]prop-2-enamide has a molecular weight of 393.34 g/mol, XLogP of 3.36, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-(1-ethylpyrazol-4-yl)-N-[1-[(2,3,5,6-tetrafluorophenyl)methyl]pyrazol-3-yl]prop-2-enamide is sourced from PubChem (CID 999008), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).