N'-[4-(1,3-benzothiazol-2-yl)butanoyl]-3-phenyl-1H-pyrazole-5-carbohydrazide

C21H19N5O2S — CID 27689131

IUPACN'-[4-(1,3-benzothiazol-2-yl)butanoyl]-3-phenyl-1H-pyrazole-5-carbohydrazide
SMILESO=C(CCCc1nc2ccccc2s1)NNC(=O)c1cc(-c2ccccc2)n[nH]1
InChIInChI=1S/C21H19N5O2S/c27-19(11-6-12-20-22-15-9-4-5-10-18(15)29-20)25-26-21(28)17-13-16(23-24-17)14-7-2-1-3-8-14/h1-5,7-10,13H,6,11-12H2,(H,23,24)(H,25,27)(H,26,28)
InChIKeySRAHNJPLRYOHLR-UHFFFAOYSA-N
MW405.48 g/mol
LogP3.47
Rot. Bonds6

About N'-[4-(1,3-benzothiazol-2-yl)butanoyl]-3-phenyl-1H-pyrazole-5-carbohydrazide

N'-[4-(1,3-benzothiazol-2-yl)butanoyl]-3-phenyl-1H-pyrazole-5-carbohydrazide (PubChem CID 27689131) has the molecular formula C21H19N5O2S and a molecular weight of 405.48 g/mol. Its IUPAC name is N'-[4-(1,3-benzothiazol-2-yl)butanoyl]-3-phenyl-1H-pyrazole-5-carbohydrazide.

Molecular Properties

Compound NameN'-[4-(1,3-benzothiazol-2-yl)butanoyl]-3-phenyl-1H-pyrazole-5-carbohydrazide
PubChem CID27689131
Molecular FormulaC21H19N5O2S
Molecular Weight405.48 g/mol
Exact Mass405.13
IUPAC NameN'-[4-(1,3-benzothiazol-2-yl)butanoyl]-3-phenyl-1H-pyrazole-5-carbohydrazide
SMILESO=C(CCCc1nc2ccccc2s1)NNC(=O)c1cc(-c2ccccc2)n[nH]1
InChIInChI=1S/C21H19N5O2S/c27-19(11-6-12-20-22-15-9-4-5-10-18(15)29-20)25-26-21(28)17-13-16(23-24-17)14-7-2-1-3-8-14/h1-5,7-10,13H,6,11-12H2,(H,23,24)(H,25,27)(H,26,28)
InChIKeySRAHNJPLRYOHLR-UHFFFAOYSA-N
XLogP3.47
TPSA99.77 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500405.48
LogP ≤ 53.47
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

[2-(2-benzoylhydrazinyl)-2-oxoethyl] 4-(1,3-benzothiazol-2-yl)butanoate
CID 3881152
3-phenyl-N'-propanoyl-1H-pyrazole-5-carbohydrazide
CID 2677236
N'-(3-methylsulfanylpropanoyl)-3-phenyl-1H-pyrazole-5-carbohydrazide
CID 18164415
4-(1,3-benzothiazol-2-yl)-N-benzylbutanamide
CID 2598266
N'-[4-(1,3-benzothiazol-2-yl)butanoyl]-4-chloro-2-methoxybenzohydrazide
CID 32932403
N'-[4-(5-chlorothiophen-2-yl)-4-oxobutanoyl]-3-phenyl-1H-pyrazole-5-carbohydrazide
CID 27689384
N'-[4-(1,3-benzothiazol-2-yl)butanoyl]-3-methoxy-4-propoxybenzohydrazide
CID 25443132
N'-[4-(1,3-benzothiazol-2-yl)butanoyl]-4-butoxy-3-methoxybenzohydrazide
CID 25442490
N'-[5-(1,3-benzothiazol-2-yl)pentanoyl]-5-(phenoxymethyl)furan-2-carbohydrazide
CID 31837485
3-[5-(1,3-benzothiazol-2-yl)pentanoylamino]propanoic acid
CID 119177074
4-(1,3-benzothiazol-2-yl)-N-naphthalen-1-ylbutanamide
CID 26087329
(2S)-3-[4-(1,3-benzothiazol-2-yl)butanoylamino]-2-phenylpropanoic acid
CID 97234535

Frequently Asked Questions

What is the IUPAC name of N'-[4-(1,3-benzothiazol-2-yl)butanoyl]-3-phenyl-1H-pyrazole-5-carbohydrazide?
The IUPAC name of N'-[4-(1,3-benzothiazol-2-yl)butanoyl]-3-phenyl-1H-pyrazole-5-carbohydrazide (CID 27689131) is N'-[4-(1,3-benzothiazol-2-yl)butanoyl]-3-phenyl-1H-pyrazole-5-carbohydrazide.
What is the SMILES notation for N'-[4-(1,3-benzothiazol-2-yl)butanoyl]-3-phenyl-1H-pyrazole-5-carbohydrazide?
The canonical SMILES for N'-[4-(1,3-benzothiazol-2-yl)butanoyl]-3-phenyl-1H-pyrazole-5-carbohydrazide is O=C(CCCc1nc2ccccc2s1)NNC(=O)c1cc(-c2ccccc2)n[nH]1.
What is the InChIKey of N'-[4-(1,3-benzothiazol-2-yl)butanoyl]-3-phenyl-1H-pyrazole-5-carbohydrazide?
The InChIKey is SRAHNJPLRYOHLR-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19N5O2S/c27-19(11-6-12-20-22-15-9-4-5-10-18(15)29-20)25-26-21(28)17-13-16(23-24-17)14-7-2-1-3-8-14/h1-5,7-10,13H,6,11-12H2,(H,23,24)(H,25,27)(H,26,28).
What are the key properties of N'-[4-(1,3-benzothiazol-2-yl)butanoyl]-3-phenyl-1H-pyrazole-5-carbohydrazide?
N'-[4-(1,3-benzothiazol-2-yl)butanoyl]-3-phenyl-1H-pyrazole-5-carbohydrazide has a molecular weight of 405.48 g/mol, XLogP of 3.47, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N'-[4-(1,3-benzothiazol-2-yl)butanoyl]-3-phenyl-1H-pyrazole-5-carbohydrazide is sourced from PubChem (CID 27689131), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).