3-(1-butyl-5-chloro-3-methylpyrazol-4-yl)-N-[3-(3-cyanopropoxy)-2-pyridinyl]prop-2-enamide

C20H24ClN5O2 — CID 72684794

IUPAC3-(1-butyl-5-chloro-3-methylpyrazol-4-yl)-N-[3-(3-cyanopropoxy)-2-pyridinyl]prop-2-enamide
SMILESCCCCn1nc(C)c(C=CC(=O)Nc2ncccc2OCCCC#N)c1Cl
InChIInChI=1S/C20H24ClN5O2/c1-3-4-13-26-19(21)16(15(2)25-26)9-10-18(27)24-20-17(8-7-12-23-20)28-14-6-5-11-22/h7-10,12H,3-6,13-14H2,1-2H3,(H,23,24,27)
InChIKeyUDMDLBLNTFELDV-UHFFFAOYSA-N
MW401.90 g/mol
LogP4.37
Rot. Bonds10

About 3-(1-butyl-5-chloro-3-methylpyrazol-4-yl)-N-[3-(3-cyanopropoxy)-2-pyridinyl]prop-2-enamide

3-(1-butyl-5-chloro-3-methylpyrazol-4-yl)-N-[3-(3-cyanopropoxy)-2-pyridinyl]prop-2-enamide (PubChem CID 72684794) has the molecular formula C20H24ClN5O2 and a molecular weight of 401.90 g/mol. Its IUPAC name is 3-(1-butyl-5-chloro-3-methylpyrazol-4-yl)-N-[3-(3-cyanopropoxy)-2-pyridinyl]prop-2-enamide.

Molecular Properties

Compound Name3-(1-butyl-5-chloro-3-methylpyrazol-4-yl)-N-[3-(3-cyanopropoxy)-2-pyridinyl]prop-2-enamide
PubChem CID72684794
Molecular FormulaC20H24ClN5O2
Molecular Weight401.90 g/mol
Exact Mass401.16
IUPAC Name3-(1-butyl-5-chloro-3-methylpyrazol-4-yl)-N-[3-(3-cyanopropoxy)-2-pyridinyl]prop-2-enamide
SMILESCCCCn1nc(C)c(C=CC(=O)Nc2ncccc2OCCCC#N)c1Cl
InChIInChI=1S/C20H24ClN5O2/c1-3-4-13-26-19(21)16(15(2)25-26)9-10-18(27)24-20-17(8-7-12-23-20)28-14-6-5-11-22/h7-10,12H,3-6,13-14H2,1-2H3,(H,23,24,27)
InChIKeyUDMDLBLNTFELDV-UHFFFAOYSA-N
XLogP4.37
TPSA92.83 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.90
LogP ≤ 54.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

(E)-3-(1-butyl-5-chloro-3-methylpyrazol-4-yl)-N-(2-methylsulfanylphenyl)prop-2-enamide
CID 31494422
(E)-3-(1-butyl-5-chloro-3-methylpyrazol-4-yl)-N-[(2-methoxyphenyl)methyl]prop-2-enamide
CID 26586348
(E)-3-(1-butyl-5-chloro-3-methylpyrazol-4-yl)-N-(3,4,5-trimethoxyphenyl)prop-2-enamide
CID 42999695
(E)-3-(1-butyl-5-chloro-3-methylpyrazol-4-yl)-N-(1-methoxypropan-2-yl)prop-2-enamide
CID 51144224
(E)-3-(1-butyl-5-chloro-3-methylpyrazol-4-yl)-N-(2,3,4-trifluorophenyl)prop-2-enamide
CID 26358254
N-[3-(3-cyanopropoxy)-2-pyridinyl]-3-(3-fluorophenyl)prop-2-enamide
CID 72684835
(E)-3-(1-butyl-5-chloro-3-methylpyrazol-4-yl)-N-(1-hydroxybutan-2-yl)prop-2-enamide
CID 110886394
(2-methoxyphenyl) 3-(1-butyl-5-chloro-3-methylpyrazol-4-yl)prop-2-enoate
CID 76857996
3-(1-butyl-5-chloro-3-methylpyrazol-4-yl)-N'-[2-(4-methylphenoxy)acetyl]prop-2-enehydrazide
CID 78780541
[(2S)-1-[(3-cyanothiophen-2-yl)amino]-1-oxopropan-2-yl] (E)-3-(1-butyl-5-chloro-3-methylpyrazol-4-yl)prop-2-enoate
CID 8987159
(E)-3-(1-butyl-5-chloro-3-methylpyrazol-4-yl)-N-[(2-methylphenyl)methyl]prop-2-enamide
CID 9092928
3-(1-butyl-5-chloro-3-methylpyrazol-4-yl)-N-[(2R)-4-hydroxybutan-2-yl]prop-2-enamide
CID 91943495

Frequently Asked Questions

What is the IUPAC name of 3-(1-butyl-5-chloro-3-methylpyrazol-4-yl)-N-[3-(3-cyanopropoxy)-2-pyridinyl]prop-2-enamide?
The IUPAC name of 3-(1-butyl-5-chloro-3-methylpyrazol-4-yl)-N-[3-(3-cyanopropoxy)-2-pyridinyl]prop-2-enamide (CID 72684794) is 3-(1-butyl-5-chloro-3-methylpyrazol-4-yl)-N-[3-(3-cyanopropoxy)-2-pyridinyl]prop-2-enamide.
What is the SMILES notation for 3-(1-butyl-5-chloro-3-methylpyrazol-4-yl)-N-[3-(3-cyanopropoxy)-2-pyridinyl]prop-2-enamide?
The canonical SMILES for 3-(1-butyl-5-chloro-3-methylpyrazol-4-yl)-N-[3-(3-cyanopropoxy)-2-pyridinyl]prop-2-enamide is CCCCn1nc(C)c(C=CC(=O)Nc2ncccc2OCCCC#N)c1Cl.
What is the InChIKey of 3-(1-butyl-5-chloro-3-methylpyrazol-4-yl)-N-[3-(3-cyanopropoxy)-2-pyridinyl]prop-2-enamide?
The InChIKey is UDMDLBLNTFELDV-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H24ClN5O2/c1-3-4-13-26-19(21)16(15(2)25-26)9-10-18(27)24-20-17(8-7-12-23-20)28-14-6-5-11-22/h7-10,12H,3-6,13-14H2,1-2H3,(H,23,24,27).
What are the key properties of 3-(1-butyl-5-chloro-3-methylpyrazol-4-yl)-N-[3-(3-cyanopropoxy)-2-pyridinyl]prop-2-enamide?
3-(1-butyl-5-chloro-3-methylpyrazol-4-yl)-N-[3-(3-cyanopropoxy)-2-pyridinyl]prop-2-enamide has a molecular weight of 401.90 g/mol, XLogP of 4.37, 10 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(1-butyl-5-chloro-3-methylpyrazol-4-yl)-N-[3-(3-cyanopropoxy)-2-pyridinyl]prop-2-enamide is sourced from PubChem (CID 72684794), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).