(2-fluorophenyl)methyl (E)-3-[5-chloro-1-[(3S)-1,1-dioxothiolan-3-yl]-3-methylpyrazol-4-yl]prop-2-enoate

C18H18ClFN2O4S — CID 7830582

IUPAC(2-fluorophenyl)methyl (E)-3-[5-chloro-1-[(3S)-1,1-dioxothiolan-3-yl]-3-methylpyrazol-4-yl]prop-2-enoate
SMILESCc1nn([C@H]2CCS(=O)(=O)C2)c(Cl)c1/C=C/C(=O)OCc1ccccc1F
InChIInChI=1S/C18H18ClFN2O4S/c1-12-15(18(19)22(21-12)14-8-9-27(24,25)11-14)6-7-17(23)26-10-13-4-2-3-5-16(13)20/h2-7,14H,8-11H2,1H3/b7-6+/t14-/m0/s1
InChIKeyCQRCSMKBBRHWST-UZYOAWRESA-N
MW412.87 g/mol
LogP3.10
Rot. Bonds5

About (2-fluorophenyl)methyl (E)-3-[5-chloro-1-[(3S)-1,1-dioxothiolan-3-yl]-3-methylpyrazol-4-yl]prop-2-enoate

(2-fluorophenyl)methyl (E)-3-[5-chloro-1-[(3S)-1,1-dioxothiolan-3-yl]-3-methylpyrazol-4-yl]prop-2-enoate (PubChem CID 7830582) has the molecular formula C18H18ClFN2O4S and a molecular weight of 412.87 g/mol. Its IUPAC name is (2-fluorophenyl)methyl (E)-3-[5-chloro-1-[(3S)-1,1-dioxothiolan-3-yl]-3-methylpyrazol-4-yl]prop-2-enoate.

Molecular Properties

Compound Name(2-fluorophenyl)methyl (E)-3-[5-chloro-1-[(3S)-1,1-dioxothiolan-3-yl]-3-methylpyrazol-4-yl]prop-2-enoate
PubChem CID7830582
Molecular FormulaC18H18ClFN2O4S
Molecular Weight412.87 g/mol
Exact Mass412.07
IUPAC Name(2-fluorophenyl)methyl (E)-3-[5-chloro-1-[(3S)-1,1-dioxothiolan-3-yl]-3-methylpyrazol-4-yl]prop-2-enoate
SMILESCc1nn([C@H]2CCS(=O)(=O)C2)c(Cl)c1/C=C/C(=O)OCc1ccccc1F
InChIInChI=1S/C18H18ClFN2O4S/c1-12-15(18(19)22(21-12)14-8-9-27(24,25)11-14)6-7-17(23)26-10-13-4-2-3-5-16(13)20/h2-7,14H,8-11H2,1H3/b7-6+/t14-/m0/s1
InChIKeyCQRCSMKBBRHWST-UZYOAWRESA-N
XLogP3.10
TPSA78.26 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.87
LogP ≤ 53.10
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

[2-(4-chlorophenyl)-2-oxoethyl] (E)-3-[5-chloro-1-[(3R)-1,1-dioxothiolan-3-yl]-3-methylpyrazol-4-yl]prop-2-enoate
CID 2560486
(6-methylimidazo[1,2-a]pyridin-2-yl)methyl (E)-3-[5-chloro-1-[(3R)-1,1-dioxothiolan-3-yl]-3-methylpyrazol-4-yl]prop-2-enoate
CID 40820992
(6-methylimidazo[1,2-a]pyridin-2-yl)methyl (E)-3-[5-chloro-1-[(3S)-1,1-dioxothiolan-3-yl]-3-methylpyrazol-4-yl]prop-2-enoate
CID 40820993
[2-(naphthalen-1-ylamino)-2-oxoethyl] (E)-3-[5-chloro-1-[(3R)-1,1-dioxothiolan-3-yl]-3-methylpyrazol-4-yl]prop-2-enoate
CID 2497351
[2-(naphthalen-1-ylamino)-2-oxoethyl] (E)-3-[5-chloro-1-(1,1-dioxothiolan-3-yl)-3-methylpyrazol-4-yl]prop-2-enoate
CID 6267712
(4-oxo-3H-thieno[3,2-d]pyrimidin-2-yl)methyl (E)-3-[5-chloro-1-[(3R)-1,1-dioxothiolan-3-yl]-3-methylpyrazol-4-yl]prop-2-enoate
CID 136674330
[2-(5-bromothiophen-2-yl)-2-oxoethyl] (E)-3-[5-chloro-1-[(3S)-1,1-dioxothiolan-3-yl]-3-methylpyrazol-4-yl]prop-2-enoate
CID 2497049
[2-[(2-methoxybenzoyl)amino]-2-oxoethyl] (E)-3-[5-chloro-1-[(3S)-1,1-dioxothiolan-3-yl]-3-methylpyrazol-4-yl]prop-2-enoate
CID 2497946
[2-oxo-2-(2,2,2-trifluoroethylamino)ethyl] (E)-3-[5-chloro-1-[(3R)-1,1-dioxothiolan-3-yl]-3-methylpyrazol-4-yl]prop-2-enoate
CID 2482875
(E)-3-[5-chloro-1-[(3S)-1,1-dioxothiolan-3-yl]-3-methylpyrazol-4-yl]-1-(4-hydroxyphenyl)prop-2-en-1-one
CID 8832902
[2-(furan-2-ylmethylamino)-2-oxoethyl] 3-[5-chloro-1-(1,1-dioxothiolan-3-yl)-3-methylpyrazol-4-yl]prop-2-enoate
CID 71953367
[2-oxo-2-(prop-2-enylamino)ethyl] (E)-3-[5-chloro-1-[(3R)-1,1-dioxothiolan-3-yl]-3-methylpyrazol-4-yl]prop-2-enoate
CID 2418431

Frequently Asked Questions

What is the IUPAC name of (2-fluorophenyl)methyl (E)-3-[5-chloro-1-[(3S)-1,1-dioxothiolan-3-yl]-3-methylpyrazol-4-yl]prop-2-enoate?
The IUPAC name of (2-fluorophenyl)methyl (E)-3-[5-chloro-1-[(3S)-1,1-dioxothiolan-3-yl]-3-methylpyrazol-4-yl]prop-2-enoate (CID 7830582) is (2-fluorophenyl)methyl (E)-3-[5-chloro-1-[(3S)-1,1-dioxothiolan-3-yl]-3-methylpyrazol-4-yl]prop-2-enoate.
What is the SMILES notation for (2-fluorophenyl)methyl (E)-3-[5-chloro-1-[(3S)-1,1-dioxothiolan-3-yl]-3-methylpyrazol-4-yl]prop-2-enoate?
The canonical SMILES for (2-fluorophenyl)methyl (E)-3-[5-chloro-1-[(3S)-1,1-dioxothiolan-3-yl]-3-methylpyrazol-4-yl]prop-2-enoate is Cc1nn([C@H]2CCS(=O)(=O)C2)c(Cl)c1/C=C/C(=O)OCc1ccccc1F.
What is the InChIKey of (2-fluorophenyl)methyl (E)-3-[5-chloro-1-[(3S)-1,1-dioxothiolan-3-yl]-3-methylpyrazol-4-yl]prop-2-enoate?
The InChIKey is CQRCSMKBBRHWST-UZYOAWRESA-N. The full InChI is InChI=1S/C18H18ClFN2O4S/c1-12-15(18(19)22(21-12)14-8-9-27(24,25)11-14)6-7-17(23)26-10-13-4-2-3-5-16(13)20/h2-7,14H,8-11H2,1H3/b7-6+/t14-/m0/s1.
What are the key properties of (2-fluorophenyl)methyl (E)-3-[5-chloro-1-[(3S)-1,1-dioxothiolan-3-yl]-3-methylpyrazol-4-yl]prop-2-enoate?
(2-fluorophenyl)methyl (E)-3-[5-chloro-1-[(3S)-1,1-dioxothiolan-3-yl]-3-methylpyrazol-4-yl]prop-2-enoate has a molecular weight of 412.87 g/mol, XLogP of 3.10, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2-fluorophenyl)methyl (E)-3-[5-chloro-1-[(3S)-1,1-dioxothiolan-3-yl]-3-methylpyrazol-4-yl]prop-2-enoate is sourced from PubChem (CID 7830582), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).