N-[3-(5-amino-4-cyano-1-phenylpyrazol-3-yl)propyl]-2-(4-chloro-2-methylphenoxy)acetamide

C22H22ClN5O2 — CID 38784773

IUPACN-[3-(5-amino-4-cyano-1-phenylpyrazol-3-yl)propyl]-2-(4-chloro-2-methylphenoxy)acetamide
SMILESCc1cc(Cl)ccc1OCC(=O)NCCCc1nn(-c2ccccc2)c(N)c1C#N
InChIInChI=1S/C22H22ClN5O2/c1-15-12-16(23)9-10-20(15)30-14-21(29)26-11-5-8-19-18(13-24)22(25)28(27-19)17-6-3-2-4-7-17/h2-4,6-7,9-10,12H,5,8,11,14,25H2,1H3,(H,26,29)
InChIKeyDKQCQSHTNLBLDH-UHFFFAOYSA-N
MW423.90 g/mol
LogP3.42
Rot. Bonds8

About N-[3-(5-amino-4-cyano-1-phenylpyrazol-3-yl)propyl]-2-(4-chloro-2-methylphenoxy)acetamide

N-[3-(5-amino-4-cyano-1-phenylpyrazol-3-yl)propyl]-2-(4-chloro-2-methylphenoxy)acetamide (PubChem CID 38784773) has the molecular formula C22H22ClN5O2 and a molecular weight of 423.90 g/mol. Its IUPAC name is N-[3-(5-amino-4-cyano-1-phenylpyrazol-3-yl)propyl]-2-(4-chloro-2-methylphenoxy)acetamide.

Molecular Properties

Compound NameN-[3-(5-amino-4-cyano-1-phenylpyrazol-3-yl)propyl]-2-(4-chloro-2-methylphenoxy)acetamide
PubChem CID38784773
Molecular FormulaC22H22ClN5O2
Molecular Weight423.90 g/mol
Exact Mass423.15
IUPAC NameN-[3-(5-amino-4-cyano-1-phenylpyrazol-3-yl)propyl]-2-(4-chloro-2-methylphenoxy)acetamide
SMILESCc1cc(Cl)ccc1OCC(=O)NCCCc1nn(-c2ccccc2)c(N)c1C#N
InChIInChI=1S/C22H22ClN5O2/c1-15-12-16(23)9-10-20(15)30-14-21(29)26-11-5-8-19-18(13-24)22(25)28(27-19)17-6-3-2-4-7-17/h2-4,6-7,9-10,12H,5,8,11,14,25H2,1H3,(H,26,29)
InChIKeyDKQCQSHTNLBLDH-UHFFFAOYSA-N
XLogP3.42
TPSA105.96 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500423.90
LogP ≤ 53.42
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

N-[3-(5-amino-4-cyano-1-phenylpyrazol-3-yl)propyl]-2-methoxybenzamide
CID 38784665
N-[3-(5-amino-4-cyano-1-phenylpyrazol-3-yl)propyl]-6-methyl-4-oxo-1-phenylpyridazine-3-carboxamide
CID 46411593
(E)-N-[3-(5-amino-4-cyano-1-phenylpyrazol-3-yl)propyl]-3-(2-methoxy-5-methylphenyl)prop-2-enamide
CID 38772311
1-[3-(5-amino-4-cyano-1-phenylpyrazol-3-yl)propyl]-3-[(3-chlorophenyl)methyl]-2-methylguanidine
CID 111175936
N-[3-(5-amino-4-cyano-1-phenylpyrazol-3-yl)propyl]-2-phenylmethoxypropanamide
CID 55651365
3,5-diacetamido-N-[3-(5-amino-4-cyano-1-phenylpyrazol-3-yl)propyl]benzamide
CID 55578965
N-[3-(5-amino-4-cyano-1-phenylpyrazol-3-yl)propyl]-2-(3-bromo-2-methylindol-1-yl)acetamide
CID 60520216
N-[3-[5-amino-4-cyano-1-(4-fluorophenyl)pyrazol-3-yl]propyl]-3-(3-chloro-4-methoxyphenyl)propanamide
CID 55653382
N-[3-[5-amino-4-cyano-1-(4-fluorophenyl)pyrazol-3-yl]propyl]-2-(4-bromophenoxy)acetamide
CID 39002853
1-[3-(5-amino-4-cyano-1-phenylpyrazol-3-yl)propyl]-3-[(3-methoxyphenyl)methyl]urea
CID 38225866
N-[3-(5-amino-4-cyano-1-phenylpyrazol-3-yl)propyl]-3,4,5-trimethoxy-2-nitrobenzamide
CID 55578067
2-amino-N-[3-(5-amino-4-cyano-1-phenylpyrazol-3-yl)propyl]-4,4,4-trifluoro-3-hydroxy-3-methylbutanamide
CID 166391694

Frequently Asked Questions

What is the IUPAC name of N-[3-(5-amino-4-cyano-1-phenylpyrazol-3-yl)propyl]-2-(4-chloro-2-methylphenoxy)acetamide?
The IUPAC name of N-[3-(5-amino-4-cyano-1-phenylpyrazol-3-yl)propyl]-2-(4-chloro-2-methylphenoxy)acetamide (CID 38784773) is N-[3-(5-amino-4-cyano-1-phenylpyrazol-3-yl)propyl]-2-(4-chloro-2-methylphenoxy)acetamide.
What is the SMILES notation for N-[3-(5-amino-4-cyano-1-phenylpyrazol-3-yl)propyl]-2-(4-chloro-2-methylphenoxy)acetamide?
The canonical SMILES for N-[3-(5-amino-4-cyano-1-phenylpyrazol-3-yl)propyl]-2-(4-chloro-2-methylphenoxy)acetamide is Cc1cc(Cl)ccc1OCC(=O)NCCCc1nn(-c2ccccc2)c(N)c1C#N.
What is the InChIKey of N-[3-(5-amino-4-cyano-1-phenylpyrazol-3-yl)propyl]-2-(4-chloro-2-methylphenoxy)acetamide?
The InChIKey is DKQCQSHTNLBLDH-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22ClN5O2/c1-15-12-16(23)9-10-20(15)30-14-21(29)26-11-5-8-19-18(13-24)22(25)28(27-19)17-6-3-2-4-7-17/h2-4,6-7,9-10,12H,5,8,11,14,25H2,1H3,(H,26,29).
What are the key properties of N-[3-(5-amino-4-cyano-1-phenylpyrazol-3-yl)propyl]-2-(4-chloro-2-methylphenoxy)acetamide?
N-[3-(5-amino-4-cyano-1-phenylpyrazol-3-yl)propyl]-2-(4-chloro-2-methylphenoxy)acetamide has a molecular weight of 423.90 g/mol, XLogP of 3.42, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-(5-amino-4-cyano-1-phenylpyrazol-3-yl)propyl]-2-(4-chloro-2-methylphenoxy)acetamide is sourced from PubChem (CID 38784773), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).