(2S)-2-(3-chloroanilino)-N-[(1,3-dimethylpyrazol-4-yl)methylideneamino]propanamide

C15H18ClN5O — CID 722446

IUPAC(2S)-2-(3-chloroanilino)-N-[(1,3-dimethylpyrazol-4-yl)methylideneamino]propanamide
SMILESCc1nn(C)cc1C=NNC(=O)[C@H](C)Nc1cccc(Cl)c1
InChIInChI=1S/C15H18ClN5O/c1-10-12(9-21(3)20-10)8-17-19-15(22)11(2)18-14-6-4-5-13(16)7-14/h4-9,11,18H,1-3H3,(H,19,22)/t11-/m0/s1
InChIKeyHVUQNVVYUXCWPG-NSHDSACASA-N
MW319.80 g/mol
LogP2.33
Rot. Bonds5

About (2S)-2-(3-chloroanilino)-N-[(1,3-dimethylpyrazol-4-yl)methylideneamino]propanamide

(2S)-2-(3-chloroanilino)-N-[(1,3-dimethylpyrazol-4-yl)methylideneamino]propanamide (PubChem CID 722446) has the molecular formula C15H18ClN5O and a molecular weight of 319.80 g/mol. Its IUPAC name is (2S)-2-(3-chloroanilino)-N-[(1,3-dimethylpyrazol-4-yl)methylideneamino]propanamide.

Molecular Properties

Compound Name(2S)-2-(3-chloroanilino)-N-[(1,3-dimethylpyrazol-4-yl)methylideneamino]propanamide
PubChem CID722446
Molecular FormulaC15H18ClN5O
Molecular Weight319.80 g/mol
Exact Mass319.12
IUPAC Name(2S)-2-(3-chloroanilino)-N-[(1,3-dimethylpyrazol-4-yl)methylideneamino]propanamide
SMILESCc1nn(C)cc1C=NNC(=O)[C@H](C)Nc1cccc(Cl)c1
InChIInChI=1S/C15H18ClN5O/c1-10-12(9-21(3)20-10)8-17-19-15(22)11(2)18-14-6-4-5-13(16)7-14/h4-9,11,18H,1-3H3,(H,19,22)/t11-/m0/s1
InChIKeyHVUQNVVYUXCWPG-NSHDSACASA-N
XLogP2.33
TPSA71.31 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.80
LogP ≤ 52.33
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

2-(4-bromoanilino)-N-[(1,3-dimethylpyrazol-4-yl)methylideneamino]propanamide
CID 3901836
(2S)-2-(3-chloroanilino)-N-[(Z)-(2-methoxyphenyl)methylideneamino]propanamide
CID 40571584
2-(3-chloroanilino)-N-[(E)-(4-hydroxyphenyl)methylideneamino]propanamide
CID 135719968
(2S)-2-(3-chloroanilino)-N-[(Z)-pyridin-2-ylmethylideneamino]propanamide
CID 5397493
(2S)-2-(3-chloroanilino)-N-[(Z)-naphthalen-2-ylmethylideneamino]propanamide
CID 5498491
2-(3-chloroanilino)-N-(naphthalen-2-ylmethylideneamino)propanamide
CID 3917683
3-[[(Z)-(1,3-dimethylpyrazol-4-yl)methylideneamino]carbamothioylamino]benzoate
CID 6927443
(2R)-N-[(Z)-(5-chloro-2-hydroxyphenyl)methylideneamino]-2-(4-methylanilino)propanamide
CID 136851943
(2S)-N-[(Z)-(5-chloro-2-hydroxyphenyl)methylideneamino]-2-(4-fluoroanilino)propanamide
CID 136884144
N-[(5-chloro-2-hydroxyphenyl)methylideneamino]-2-(4-fluoroanilino)propanamide
CID 3634771
N-[(3-chloro-2-hydroxyphenyl)methylideneamino]-2-(3-fluoroanilino)propanamide
CID 175426939
2-(4-chloroanilino)-N-[(E)-(2-hydroxyphenyl)methylideneamino]propanamide
CID 135821532

Frequently Asked Questions

What is the IUPAC name of (2S)-2-(3-chloroanilino)-N-[(1,3-dimethylpyrazol-4-yl)methylideneamino]propanamide?
The IUPAC name of (2S)-2-(3-chloroanilino)-N-[(1,3-dimethylpyrazol-4-yl)methylideneamino]propanamide (CID 722446) is (2S)-2-(3-chloroanilino)-N-[(1,3-dimethylpyrazol-4-yl)methylideneamino]propanamide.
What is the SMILES notation for (2S)-2-(3-chloroanilino)-N-[(1,3-dimethylpyrazol-4-yl)methylideneamino]propanamide?
The canonical SMILES for (2S)-2-(3-chloroanilino)-N-[(1,3-dimethylpyrazol-4-yl)methylideneamino]propanamide is Cc1nn(C)cc1C=NNC(=O)[C@H](C)Nc1cccc(Cl)c1.
What is the InChIKey of (2S)-2-(3-chloroanilino)-N-[(1,3-dimethylpyrazol-4-yl)methylideneamino]propanamide?
The InChIKey is HVUQNVVYUXCWPG-NSHDSACASA-N. The full InChI is InChI=1S/C15H18ClN5O/c1-10-12(9-21(3)20-10)8-17-19-15(22)11(2)18-14-6-4-5-13(16)7-14/h4-9,11,18H,1-3H3,(H,19,22)/t11-/m0/s1.
What are the key properties of (2S)-2-(3-chloroanilino)-N-[(1,3-dimethylpyrazol-4-yl)methylideneamino]propanamide?
(2S)-2-(3-chloroanilino)-N-[(1,3-dimethylpyrazol-4-yl)methylideneamino]propanamide has a molecular weight of 319.80 g/mol, XLogP of 2.33, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-(3-chloroanilino)-N-[(1,3-dimethylpyrazol-4-yl)methylideneamino]propanamide is sourced from PubChem (CID 722446), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).