N,N-bis(2-amino-2-oxoethyl)-3-[5-chloro-3-methyl-1-(2-methylpropyl)pyrazol-4-yl]prop-2-enamide

C15H22ClN5O3 — CID 72692248

IUPACN,N-bis(2-amino-2-oxoethyl)-3-[5-chloro-3-methyl-1-(2-methylpropyl)pyrazol-4-yl]prop-2-enamide
SMILESCc1nn(CC(C)C)c(Cl)c1C=CC(=O)N(CC(N)=O)CC(N)=O
InChIInChI=1S/C15H22ClN5O3/c1-9(2)6-21-15(16)11(10(3)19-21)4-5-14(24)20(7-12(17)22)8-13(18)23/h4-5,9H,6-8H2,1-3H3,(H2,17,22)(H2,18,23)
InChIKeySACDVKQNFKAWPJ-UHFFFAOYSA-N
MW355.83 g/mol
LogP0.31
Rot. Bonds8

About N,N-bis(2-amino-2-oxoethyl)-3-[5-chloro-3-methyl-1-(2-methylpropyl)pyrazol-4-yl]prop-2-enamide

N,N-bis(2-amino-2-oxoethyl)-3-[5-chloro-3-methyl-1-(2-methylpropyl)pyrazol-4-yl]prop-2-enamide (PubChem CID 72692248) has the molecular formula C15H22ClN5O3 and a molecular weight of 355.83 g/mol. Its IUPAC name is N,N-bis(2-amino-2-oxoethyl)-3-[5-chloro-3-methyl-1-(2-methylpropyl)pyrazol-4-yl]prop-2-enamide.

Molecular Properties

Compound NameN,N-bis(2-amino-2-oxoethyl)-3-[5-chloro-3-methyl-1-(2-methylpropyl)pyrazol-4-yl]prop-2-enamide
PubChem CID72692248
Molecular FormulaC15H22ClN5O3
Molecular Weight355.83 g/mol
Exact Mass355.14
IUPAC NameN,N-bis(2-amino-2-oxoethyl)-3-[5-chloro-3-methyl-1-(2-methylpropyl)pyrazol-4-yl]prop-2-enamide
SMILESCc1nn(CC(C)C)c(Cl)c1C=CC(=O)N(CC(N)=O)CC(N)=O
InChIInChI=1S/C15H22ClN5O3/c1-9(2)6-21-15(16)11(10(3)19-21)4-5-14(24)20(7-12(17)22)8-13(18)23/h4-5,9H,6-8H2,1-3H3,(H2,17,22)(H2,18,23)
InChIKeySACDVKQNFKAWPJ-UHFFFAOYSA-N
XLogP0.31
TPSA124.31 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.83
LogP ≤ 50.31
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N,N-bis(2-amino-2-oxoethyl)-3-[5-chloro-3-methyl-1-(2-methylpropyl)pyrazol-4-yl]prop-2-enamide?
The IUPAC name of N,N-bis(2-amino-2-oxoethyl)-3-[5-chloro-3-methyl-1-(2-methylpropyl)pyrazol-4-yl]prop-2-enamide (CID 72692248) is N,N-bis(2-amino-2-oxoethyl)-3-[5-chloro-3-methyl-1-(2-methylpropyl)pyrazol-4-yl]prop-2-enamide.
What is the SMILES notation for N,N-bis(2-amino-2-oxoethyl)-3-[5-chloro-3-methyl-1-(2-methylpropyl)pyrazol-4-yl]prop-2-enamide?
The canonical SMILES for N,N-bis(2-amino-2-oxoethyl)-3-[5-chloro-3-methyl-1-(2-methylpropyl)pyrazol-4-yl]prop-2-enamide is Cc1nn(CC(C)C)c(Cl)c1C=CC(=O)N(CC(N)=O)CC(N)=O.
What is the InChIKey of N,N-bis(2-amino-2-oxoethyl)-3-[5-chloro-3-methyl-1-(2-methylpropyl)pyrazol-4-yl]prop-2-enamide?
The InChIKey is SACDVKQNFKAWPJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H22ClN5O3/c1-9(2)6-21-15(16)11(10(3)19-21)4-5-14(24)20(7-12(17)22)8-13(18)23/h4-5,9H,6-8H2,1-3H3,(H2,17,22)(H2,18,23).
What are the key properties of N,N-bis(2-amino-2-oxoethyl)-3-[5-chloro-3-methyl-1-(2-methylpropyl)pyrazol-4-yl]prop-2-enamide?
N,N-bis(2-amino-2-oxoethyl)-3-[5-chloro-3-methyl-1-(2-methylpropyl)pyrazol-4-yl]prop-2-enamide has a molecular weight of 355.83 g/mol, XLogP of 0.31, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N,N-bis(2-amino-2-oxoethyl)-3-[5-chloro-3-methyl-1-(2-methylpropyl)pyrazol-4-yl]prop-2-enamide is sourced from PubChem (CID 72692248), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).