(Z)-but-2-enedioic acid;4-[3-(difluoromethoxy)phenyl]-1-(1H-pyrazol-5-ylmethyl)pyrazole

C18H16F2N4O5 — CID 118864441

IUPAC(Z)-but-2-enedioic acid;4-[3-(difluoromethoxy)phenyl]-1-(1H-pyrazol-5-ylmethyl)pyrazole
SMILESFC(F)Oc1cccc(-c2cnn(Cc3ccn[nH]3)c2)c1.O=C(O)/C=C\C(=O)O
InChIInChI=1S/C14H12F2N4O.C4H4O4/c15-14(16)21-13-3-1-2-10(6-13)11-7-18-20(8-11)9-12-4-5-17-19-12;5-3(6)1-2-4(7)8/h1-8,14H,9H2,(H,17,19);1-2H,(H,5,6)(H,7,8)/b;2-1-
InChIKeyBZAYPLGTIPHZDS-BTJKTKAUSA-N
MW406.35 g/mol
LogP2.63
Rot. Bonds7

About (Z)-but-2-enedioic acid;4-[3-(difluoromethoxy)phenyl]-1-(1H-pyrazol-5-ylmethyl)pyrazole

(Z)-but-2-enedioic acid;4-[3-(difluoromethoxy)phenyl]-1-(1H-pyrazol-5-ylmethyl)pyrazole (PubChem CID 118864441) has the molecular formula C18H16F2N4O5 and a molecular weight of 406.35 g/mol. Its IUPAC name is (Z)-but-2-enedioic acid;4-[3-(difluoromethoxy)phenyl]-1-(1H-pyrazol-5-ylmethyl)pyrazole.

Molecular Properties

Compound Name(Z)-but-2-enedioic acid;4-[3-(difluoromethoxy)phenyl]-1-(1H-pyrazol-5-ylmethyl)pyrazole
PubChem CID118864441
Molecular FormulaC18H16F2N4O5
Molecular Weight406.35 g/mol
Exact Mass406.11
IUPAC Name(Z)-but-2-enedioic acid;4-[3-(difluoromethoxy)phenyl]-1-(1H-pyrazol-5-ylmethyl)pyrazole
SMILESFC(F)Oc1cccc(-c2cnn(Cc3ccn[nH]3)c2)c1.O=C(O)/C=C\C(=O)O
InChIInChI=1S/C14H12F2N4O.C4H4O4/c15-14(16)21-13-3-1-2-10(6-13)11-7-18-20(8-11)9-12-4-5-17-19-12;5-3(6)1-2-4(7)8/h1-8,14H,9H2,(H,17,19);1-2H,(H,5,6)(H,7,8)/b;2-1-
InChIKeyBZAYPLGTIPHZDS-BTJKTKAUSA-N
XLogP2.63
TPSA130.33 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.35
LogP ≤ 52.63
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

butanedioic acid;4-(3-methylsulfonylphenyl)-1-(1H-pyrazol-5-ylmethyl)pyrazole
CID 130446997
4-[3-chloro-5-(difluoromethyl)phenyl]-1-(1H-pyrazol-5-ylmethyl)pyrazole
CID 118864209
1-bromo-3-methylsulfonylbenzene;4-(3-methylsulfonylphenyl)-1H-pyrazole;4-(3-methylsulfonylphenyl)-1-(1H-pyrazol-5-ylmethyl)pyrazole;trimethyl-[2-[[4-(3-methylsulfonylphenyl)pyrazol-1-yl]methoxy]ethyl]silane
CID 158149611
2-[4-(3-propan-2-yloxyphenyl)pyrazol-1-yl]ethanamine
CID 164607154
3-(1-butylpyrazol-4-yl)-5-(difluoromethoxy)benzoic acid
CID 171382868
5-[3-(difluoromethoxy)phenyl]-1H-1,2,4-triazole
CID 90945795
3-(difluoromethoxy)-N-[1-[(3-methylphenyl)methyl]pyrazol-4-yl]benzamide
CID 19336243
N-(2-amino-2-methylpropyl)-5-[3-(difluoromethoxy)phenyl]-1H-pyrazole-4-carboxamide
CID 119630747
2-[3-[1-[(2-fluorophenyl)methyl]pyrazol-4-yl]phenyl]acetic acid
CID 166637739
3-(difluoromethoxy)-5-(3-methylphenyl)benzoic acid
CID 171382796
1,4-diazepan-1-yl-[5-[3-(difluoromethoxy)phenyl]-1H-pyrazol-4-yl]methanone
CID 119418809
2-(difluoromethoxy)-4-[1-[2-(dimethylamino)-2-oxoethyl]pyrazol-4-yl]benzoic acid
CID 171382939

Frequently Asked Questions

What is the IUPAC name of (Z)-but-2-enedioic acid;4-[3-(difluoromethoxy)phenyl]-1-(1H-pyrazol-5-ylmethyl)pyrazole?
The IUPAC name of (Z)-but-2-enedioic acid;4-[3-(difluoromethoxy)phenyl]-1-(1H-pyrazol-5-ylmethyl)pyrazole (CID 118864441) is (Z)-but-2-enedioic acid;4-[3-(difluoromethoxy)phenyl]-1-(1H-pyrazol-5-ylmethyl)pyrazole.
What is the SMILES notation for (Z)-but-2-enedioic acid;4-[3-(difluoromethoxy)phenyl]-1-(1H-pyrazol-5-ylmethyl)pyrazole?
The canonical SMILES for (Z)-but-2-enedioic acid;4-[3-(difluoromethoxy)phenyl]-1-(1H-pyrazol-5-ylmethyl)pyrazole is FC(F)Oc1cccc(-c2cnn(Cc3ccn[nH]3)c2)c1.O=C(O)/C=C\C(=O)O.
What is the InChIKey of (Z)-but-2-enedioic acid;4-[3-(difluoromethoxy)phenyl]-1-(1H-pyrazol-5-ylmethyl)pyrazole?
The InChIKey is BZAYPLGTIPHZDS-BTJKTKAUSA-N. The full InChI is InChI=1S/C14H12F2N4O.C4H4O4/c15-14(16)21-13-3-1-2-10(6-13)11-7-18-20(8-11)9-12-4-5-17-19-12;5-3(6)1-2-4(7)8/h1-8,14H,9H2,(H,17,19);1-2H,(H,5,6)(H,7,8)/b;2-1-.
What are the key properties of (Z)-but-2-enedioic acid;4-[3-(difluoromethoxy)phenyl]-1-(1H-pyrazol-5-ylmethyl)pyrazole?
(Z)-but-2-enedioic acid;4-[3-(difluoromethoxy)phenyl]-1-(1H-pyrazol-5-ylmethyl)pyrazole has a molecular weight of 406.35 g/mol, XLogP of 2.63, 7 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-but-2-enedioic acid;4-[3-(difluoromethoxy)phenyl]-1-(1H-pyrazol-5-ylmethyl)pyrazole is sourced from PubChem (CID 118864441), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).