(2E)-N-[4-[(2S)-2-aminopropoxy]-3-(4-chloro-1-methylpyrazol-5-yl)phenyl]-2-prop-1-en-2-yloxyiminopropanamide

C19H24ClN5O3 — CID 143584154

IUPAC(2E)-N-[4-[(2S)-2-aminopropoxy]-3-(4-chloro-1-methylpyrazol-5-yl)phenyl]-2-prop-1-en-2-yloxyiminopropanamide
SMILESC=C(C)O/N=C(\C)C(=O)Nc1ccc(OC[C@H](C)N)c(-c2c(Cl)cnn2C)c1
InChIInChI=1S/C19H24ClN5O3/c1-11(2)28-24-13(4)19(26)23-14-6-7-17(27-10-12(3)21)15(8-14)18-16(20)9-22-25(18)5/h6-9,12H,1,10,21H2,2-5H3,(H,23,26)/b24-13+/t12-/m0/s1
InChIKeyPRLADVDBCACTTC-XNNJXTGESA-N
MW405.89 g/mol
LogP3.33
Rot. Bonds8

About (2E)-N-[4-[(2S)-2-aminopropoxy]-3-(4-chloro-1-methylpyrazol-5-yl)phenyl]-2-prop-1-en-2-yloxyiminopropanamide

(2E)-N-[4-[(2S)-2-aminopropoxy]-3-(4-chloro-1-methylpyrazol-5-yl)phenyl]-2-prop-1-en-2-yloxyiminopropanamide (PubChem CID 143584154) has the molecular formula C19H24ClN5O3 and a molecular weight of 405.89 g/mol. Its IUPAC name is (2E)-N-[4-[(2S)-2-aminopropoxy]-3-(4-chloro-1-methylpyrazol-5-yl)phenyl]-2-prop-1-en-2-yloxyiminopropanamide.

Molecular Properties

Compound Name(2E)-N-[4-[(2S)-2-aminopropoxy]-3-(4-chloro-1-methylpyrazol-5-yl)phenyl]-2-prop-1-en-2-yloxyiminopropanamide
PubChem CID143584154
Molecular FormulaC19H24ClN5O3
Molecular Weight405.89 g/mol
Exact Mass405.16
IUPAC Name(2E)-N-[4-[(2S)-2-aminopropoxy]-3-(4-chloro-1-methylpyrazol-5-yl)phenyl]-2-prop-1-en-2-yloxyiminopropanamide
SMILESC=C(C)O/N=C(\C)C(=O)Nc1ccc(OC[C@H](C)N)c(-c2c(Cl)cnn2C)c1
InChIInChI=1S/C19H24ClN5O3/c1-11(2)28-24-13(4)19(26)23-14-6-7-17(27-10-12(3)21)15(8-14)18-16(20)9-22-25(18)5/h6-9,12H,1,10,21H2,2-5H3,(H,23,26)/b24-13+/t12-/m0/s1
InChIKeyPRLADVDBCACTTC-XNNJXTGESA-N
XLogP3.33
TPSA103.76 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500405.89
LogP ≤ 53.33
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

N-[4-(2-amino-3,3-dimethylbutoxy)-3-(4-chloro-1-methylpyrazol-5-yl)phenyl]pyridine-3-carboxamide
CID 66830733
N-[4-[(2S)-2-amino-2-cyclohexylethoxy]-3-(4-chloro-1-methylpyrazol-5-yl)phenyl]-5-methyl-1,2-oxazole-3-carboxamide
CID 24890277
N-[3-(4-chloro-1-methylpyrazol-5-yl)-4-(2-piperidin-1-ylethoxy)phenyl]acetamide
CID 66927767
N-[4-[(2R)-2-aminopropoxy]-3-(2-methylpyrazol-3-yl)phenyl]-2,5-dichlorothiophene-3-carboxamide
CID 24889272
1-[3-(4-chloro-1-methylpyrazol-5-yl)-4-[2-(3-hydroxyazetidin-1-yl)ethoxy]phenyl]-3-(4-chlorophenyl)urea
CID 11619867
N-[4-(2-aminoethoxy)-3-(4-chloro-1-methylpyrazol-5-yl)phenyl]-3-chlorothiophene-2-carboxamide;2,2,2-trifluoroacetic acid
CID 67265916
N-[4-(2-aminoethoxy)-3-(4-chloro-1-methylpyrazol-5-yl)phenyl]-3-fluoropyridine-4-carboxamide;2,2,2-trifluoroacetic acid
CID 67265638
1-[4-[2-(7-azabicyclo[2.2.1]heptan-7-yl)ethoxy]-3-(4-chloro-1-methylpyrazol-5-yl)phenyl]-3-benzylurea
CID 66928271
N-[3-(4-chloro-1-methylpyrazol-5-yl)-4-(2-pyrrolidin-1-ylethoxy)phenyl]-2-(4-chlorophenyl)-2,2-difluoroacetamide
CID 67193233
1-[3-(4-chloro-1-methylpyrazol-5-yl)-4-methoxyphenyl]-3-[4-chloro-2-(trifluoromethyl)phenyl]urea
CID 11648252
1-[3-(4-chloro-1-methylpyrazol-5-yl)-4-methoxyphenyl]-3-(2-fluorophenyl)urea
CID 11545269
N-[3-(4-chloro-1-methylpyrazol-5-yl)-4-(2-morpholin-4-ylethoxy)phenyl]-2-(cyclopropylamino)acetamide
CID 24815559

Frequently Asked Questions

What is the IUPAC name of (2E)-N-[4-[(2S)-2-aminopropoxy]-3-(4-chloro-1-methylpyrazol-5-yl)phenyl]-2-prop-1-en-2-yloxyiminopropanamide?
The IUPAC name of (2E)-N-[4-[(2S)-2-aminopropoxy]-3-(4-chloro-1-methylpyrazol-5-yl)phenyl]-2-prop-1-en-2-yloxyiminopropanamide (CID 143584154) is (2E)-N-[4-[(2S)-2-aminopropoxy]-3-(4-chloro-1-methylpyrazol-5-yl)phenyl]-2-prop-1-en-2-yloxyiminopropanamide.
What is the SMILES notation for (2E)-N-[4-[(2S)-2-aminopropoxy]-3-(4-chloro-1-methylpyrazol-5-yl)phenyl]-2-prop-1-en-2-yloxyiminopropanamide?
The canonical SMILES for (2E)-N-[4-[(2S)-2-aminopropoxy]-3-(4-chloro-1-methylpyrazol-5-yl)phenyl]-2-prop-1-en-2-yloxyiminopropanamide is C=C(C)O/N=C(\C)C(=O)Nc1ccc(OC[C@H](C)N)c(-c2c(Cl)cnn2C)c1.
What is the InChIKey of (2E)-N-[4-[(2S)-2-aminopropoxy]-3-(4-chloro-1-methylpyrazol-5-yl)phenyl]-2-prop-1-en-2-yloxyiminopropanamide?
The InChIKey is PRLADVDBCACTTC-XNNJXTGESA-N. The full InChI is InChI=1S/C19H24ClN5O3/c1-11(2)28-24-13(4)19(26)23-14-6-7-17(27-10-12(3)21)15(8-14)18-16(20)9-22-25(18)5/h6-9,12H,1,10,21H2,2-5H3,(H,23,26)/b24-13+/t12-/m0/s1.
What are the key properties of (2E)-N-[4-[(2S)-2-aminopropoxy]-3-(4-chloro-1-methylpyrazol-5-yl)phenyl]-2-prop-1-en-2-yloxyiminopropanamide?
(2E)-N-[4-[(2S)-2-aminopropoxy]-3-(4-chloro-1-methylpyrazol-5-yl)phenyl]-2-prop-1-en-2-yloxyiminopropanamide has a molecular weight of 405.89 g/mol, XLogP of 3.33, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2E)-N-[4-[(2S)-2-aminopropoxy]-3-(4-chloro-1-methylpyrazol-5-yl)phenyl]-2-prop-1-en-2-yloxyiminopropanamide is sourced from PubChem (CID 143584154), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).