N'-[(E)-3-[5-chloro-1-[(3S)-1,1-dioxothiolan-3-yl]-3-methylpyrazol-4-yl]prop-2-enoyl]furan-2-carbohydrazide

C16H17ClN4O5S — CID 9086826

IUPACN'-[(E)-3-[5-chloro-1-[(3S)-1,1-dioxothiolan-3-yl]-3-methylpyrazol-4-yl]prop-2-enoyl]furan-2-carbohydrazide
SMILESCc1nn([C@H]2CCS(=O)(=O)C2)c(Cl)c1/C=C/C(=O)NNC(=O)c1ccco1
InChIInChI=1S/C16H17ClN4O5S/c1-10-12(15(17)21(20-10)11-6-8-27(24,25)9-11)4-5-14(22)18-19-16(23)13-3-2-7-26-13/h2-5,7,11H,6,8-9H2,1H3,(H,18,22)(H,19,23)/b5-4+/t11-/m0/s1
InChIKeyIHCDZRKEGCMJRF-ZWNMCFTASA-N
MW412.86 g/mol
LogP1.27
Rot. Bonds4

About N'-[(E)-3-[5-chloro-1-[(3S)-1,1-dioxothiolan-3-yl]-3-methylpyrazol-4-yl]prop-2-enoyl]furan-2-carbohydrazide

N'-[(E)-3-[5-chloro-1-[(3S)-1,1-dioxothiolan-3-yl]-3-methylpyrazol-4-yl]prop-2-enoyl]furan-2-carbohydrazide (PubChem CID 9086826) has the molecular formula C16H17ClN4O5S and a molecular weight of 412.86 g/mol. Its IUPAC name is N'-[(E)-3-[5-chloro-1-[(3S)-1,1-dioxothiolan-3-yl]-3-methylpyrazol-4-yl]prop-2-enoyl]furan-2-carbohydrazide.

Molecular Properties

Compound NameN'-[(E)-3-[5-chloro-1-[(3S)-1,1-dioxothiolan-3-yl]-3-methylpyrazol-4-yl]prop-2-enoyl]furan-2-carbohydrazide
PubChem CID9086826
Molecular FormulaC16H17ClN4O5S
Molecular Weight412.86 g/mol
Exact Mass412.06
IUPAC NameN'-[(E)-3-[5-chloro-1-[(3S)-1,1-dioxothiolan-3-yl]-3-methylpyrazol-4-yl]prop-2-enoyl]furan-2-carbohydrazide
SMILESCc1nn([C@H]2CCS(=O)(=O)C2)c(Cl)c1/C=C/C(=O)NNC(=O)c1ccco1
InChIInChI=1S/C16H17ClN4O5S/c1-10-12(15(17)21(20-10)11-6-8-27(24,25)9-11)4-5-14(22)18-19-16(23)13-3-2-7-26-13/h2-5,7,11H,6,8-9H2,1H3,(H,18,22)(H,19,23)/b5-4+/t11-/m0/s1
InChIKeyIHCDZRKEGCMJRF-ZWNMCFTASA-N
XLogP1.27
TPSA123.30 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.86
LogP ≤ 51.27
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

(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
N-[(Z)-[5-chloro-1-[(3S)-1,1-dioxothiolan-3-yl]-3-methylpyrazol-4-yl]methylideneamino]-2-methylfuran-3-carboxamide
CID 9359482
(E)-3-[5-chloro-1-[(3S)-1,1-dioxothiolan-3-yl]-3-methylpyrazol-4-yl]-N-[2-(cyclopropylamino)-2-oxoethyl]prop-2-enamide
CID 8963724
(E)-3-[5-chloro-1-[(3S)-1,1-dioxothiolan-3-yl]-3-methylpyrazol-4-yl]-1-naphthalen-2-ylprop-2-en-1-one
CID 8855690
(E)-3-[1-[(3R)-1,1-dioxothiolan-3-yl]-3,5-dimethylpyrazol-4-yl]-2-(furan-2-carbonyl)prop-2-enenitrile
CID 9336085
(2-fluorophenyl)methyl (E)-3-[5-chloro-1-[(3S)-1,1-dioxothiolan-3-yl]-3-methylpyrazol-4-yl]prop-2-enoate
CID 7830582
[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
[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-(prop-2-enylamino)ethyl] (E)-3-[5-chloro-1-[(3R)-1,1-dioxothiolan-3-yl]-3-methylpyrazol-4-yl]prop-2-enoate
CID 2418431
(E)-1-(2-chlorophenyl)-3-[1-[(3S)-1,1-dioxothiolan-3-yl]-3,5-dimethylpyrazol-4-yl]prop-2-en-1-one
CID 9184847
[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

Frequently Asked Questions

What is the IUPAC name of N'-[(E)-3-[5-chloro-1-[(3S)-1,1-dioxothiolan-3-yl]-3-methylpyrazol-4-yl]prop-2-enoyl]furan-2-carbohydrazide?
The IUPAC name of N'-[(E)-3-[5-chloro-1-[(3S)-1,1-dioxothiolan-3-yl]-3-methylpyrazol-4-yl]prop-2-enoyl]furan-2-carbohydrazide (CID 9086826) is N'-[(E)-3-[5-chloro-1-[(3S)-1,1-dioxothiolan-3-yl]-3-methylpyrazol-4-yl]prop-2-enoyl]furan-2-carbohydrazide.
What is the SMILES notation for N'-[(E)-3-[5-chloro-1-[(3S)-1,1-dioxothiolan-3-yl]-3-methylpyrazol-4-yl]prop-2-enoyl]furan-2-carbohydrazide?
The canonical SMILES for N'-[(E)-3-[5-chloro-1-[(3S)-1,1-dioxothiolan-3-yl]-3-methylpyrazol-4-yl]prop-2-enoyl]furan-2-carbohydrazide is Cc1nn([C@H]2CCS(=O)(=O)C2)c(Cl)c1/C=C/C(=O)NNC(=O)c1ccco1.
What is the InChIKey of N'-[(E)-3-[5-chloro-1-[(3S)-1,1-dioxothiolan-3-yl]-3-methylpyrazol-4-yl]prop-2-enoyl]furan-2-carbohydrazide?
The InChIKey is IHCDZRKEGCMJRF-ZWNMCFTASA-N. The full InChI is InChI=1S/C16H17ClN4O5S/c1-10-12(15(17)21(20-10)11-6-8-27(24,25)9-11)4-5-14(22)18-19-16(23)13-3-2-7-26-13/h2-5,7,11H,6,8-9H2,1H3,(H,18,22)(H,19,23)/b5-4+/t11-/m0/s1.
What are the key properties of N'-[(E)-3-[5-chloro-1-[(3S)-1,1-dioxothiolan-3-yl]-3-methylpyrazol-4-yl]prop-2-enoyl]furan-2-carbohydrazide?
N'-[(E)-3-[5-chloro-1-[(3S)-1,1-dioxothiolan-3-yl]-3-methylpyrazol-4-yl]prop-2-enoyl]furan-2-carbohydrazide has a molecular weight of 412.86 g/mol, XLogP of 1.27, 4 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N'-[(E)-3-[5-chloro-1-[(3S)-1,1-dioxothiolan-3-yl]-3-methylpyrazol-4-yl]prop-2-enoyl]furan-2-carbohydrazide is sourced from PubChem (CID 9086826), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).