2-amino-3,3-dicyclopropyl-N-[4-(3,5-dimethyl-1H-pyrazol-4-yl)phenyl]prop-2-enamide;dihydrochloride

C20H26Cl2N4O — CID 154944164

IUPAC2-amino-3,3-dicyclopropyl-N-[4-(3,5-dimethyl-1H-pyrazol-4-yl)phenyl]prop-2-enamide;dihydrochloride
SMILESCc1n[nH]c(C)c1-c1ccc(NC(=O)C(N)=C(C2CC2)C2CC2)cc1.Cl.Cl
InChIInChI=1S/C20H24N4O.2ClH/c1-11-17(12(2)24-23-11)13-7-9-16(10-8-13)22-20(25)19(21)18(14-3-4-14)15-5-6-15;;/h7-10,14-15H,3-6,21H2,1-2H3,(H,22,25)(H,23,24);2*1H
InChIKeyJEWXBTFKEWQTNZ-UHFFFAOYSA-N
MW409.36 g/mol
LogP4.51
Rot. Bonds5

About 2-amino-3,3-dicyclopropyl-N-[4-(3,5-dimethyl-1H-pyrazol-4-yl)phenyl]prop-2-enamide;dihydrochloride

2-amino-3,3-dicyclopropyl-N-[4-(3,5-dimethyl-1H-pyrazol-4-yl)phenyl]prop-2-enamide;dihydrochloride (PubChem CID 154944164) has the molecular formula C20H26Cl2N4O and a molecular weight of 409.36 g/mol. Its IUPAC name is 2-amino-3,3-dicyclopropyl-N-[4-(3,5-dimethyl-1H-pyrazol-4-yl)phenyl]prop-2-enamide;dihydrochloride.

Molecular Properties

Compound Name2-amino-3,3-dicyclopropyl-N-[4-(3,5-dimethyl-1H-pyrazol-4-yl)phenyl]prop-2-enamide;dihydrochloride
PubChem CID154944164
Molecular FormulaC20H26Cl2N4O
Molecular Weight409.36 g/mol
Exact Mass408.15
IUPAC Name2-amino-3,3-dicyclopropyl-N-[4-(3,5-dimethyl-1H-pyrazol-4-yl)phenyl]prop-2-enamide;dihydrochloride
SMILESCc1n[nH]c(C)c1-c1ccc(NC(=O)C(N)=C(C2CC2)C2CC2)cc1.Cl.Cl
InChIInChI=1S/C20H24N4O.2ClH/c1-11-17(12(2)24-23-11)13-7-9-16(10-8-13)22-20(25)19(21)18(14-3-4-14)15-5-6-15;;/h7-10,14-15H,3-6,21H2,1-2H3,(H,22,25)(H,23,24);2*1H
InChIKeyJEWXBTFKEWQTNZ-UHFFFAOYSA-N
XLogP4.51
TPSA83.80 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500409.36
LogP ≤ 54.51
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-amino-3,3-dicyclopropyl-N-[6-(3,5-dimethyl-1H-pyrazol-4-yl)pyridazin-3-yl]prop-2-enamide;hydrochloride
CID 168869112
3,3-dicyclopropyl-N-[4-(3,5-dimethyl-1H-pyrazol-4-yl)phenyl]-2-(1H-imidazol-2-yl)propanamide
CID 166903535
N-[4-(3,5-dimethyl-1H-pyrazol-4-yl)phenyl]-4-[4-(hydroxyamino)-4-oxobutyl]piperidine-1-carboxamide
CID 142691662
N-[(1S)-1-cyclohexyl-2-[4-(3,5-dimethyl-1H-pyrazol-4-yl)anilino]-2-oxoethyl]-2-cyclopropylpyrazole-3-carboxamide
CID 156779285
N-[1,1-dicyclopropyl-3-[4-(3,5-dimethyl-1H-pyrazol-4-yl)anilino]-3-oxopropan-2-ylidene]-2-penta-1,4-dien-3-ylpyrazole-3-carboxamide
CID 176668483
2-amino-2-cyclohexyl-N-[4-(3-methoxy-5-methyl-1H-pyrazol-4-yl)phenyl]acetamide;dihydrochloride
CID 154944128
N-[(1S)-1-cyclohexyl-2-[4-(3,5-dimethyl-1H-pyrazol-4-yl)anilino]-2-oxoethyl]-3-methyl-1,2-oxazole-4-carboxamide
CID 156904253
N-[(1S)-1-cyclohexyl-2-[4-(3,5-dimethyl-1H-pyrazol-4-yl)anilino]-2-oxoethyl]-2-(2-hydroxyethyl)piperidine-1-carboxamide
CID 146909195
2-amino-3,3-dicyclopropyl-N-[6-[5-ethyl-3-methyl-1-(2-trimethylsilylethoxymethyl)pyrazol-4-yl]-3-pyridinyl]prop-2-enamide;hydrochloride
CID 169015657
2-cyclohexyl-N-[4-(3,5-dimethyl-1H-pyrazol-4-yl)phenyl]-2-[[2-(2-methyl-1,3-thiazol-5-yl)acetyl]amino]acetamide
CID 154944163
3,3-dicyclopropyl-N-[4-(3,5-dimethyl-1H-pyrazol-4-yl)phenyl]-2-(3-pyridin-2-yl-1H-1,2,4-triazol-5-yl)propanamide
CID 168849089
N-[(2S)-1,1-dicyclopropyl-3-[4-(3,5-dimethyl-1H-pyrazol-4-yl)anilino]-3-oxopropan-2-yl]-2-(2-hydroxypropyl)pyrazole-3-carboxamide
CID 156779255

Frequently Asked Questions

What is the IUPAC name of 2-amino-3,3-dicyclopropyl-N-[4-(3,5-dimethyl-1H-pyrazol-4-yl)phenyl]prop-2-enamide;dihydrochloride?
The IUPAC name of 2-amino-3,3-dicyclopropyl-N-[4-(3,5-dimethyl-1H-pyrazol-4-yl)phenyl]prop-2-enamide;dihydrochloride (CID 154944164) is 2-amino-3,3-dicyclopropyl-N-[4-(3,5-dimethyl-1H-pyrazol-4-yl)phenyl]prop-2-enamide;dihydrochloride.
What is the SMILES notation for 2-amino-3,3-dicyclopropyl-N-[4-(3,5-dimethyl-1H-pyrazol-4-yl)phenyl]prop-2-enamide;dihydrochloride?
The canonical SMILES for 2-amino-3,3-dicyclopropyl-N-[4-(3,5-dimethyl-1H-pyrazol-4-yl)phenyl]prop-2-enamide;dihydrochloride is Cc1n[nH]c(C)c1-c1ccc(NC(=O)C(N)=C(C2CC2)C2CC2)cc1.Cl.Cl.
What is the InChIKey of 2-amino-3,3-dicyclopropyl-N-[4-(3,5-dimethyl-1H-pyrazol-4-yl)phenyl]prop-2-enamide;dihydrochloride?
The InChIKey is JEWXBTFKEWQTNZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H24N4O.2ClH/c1-11-17(12(2)24-23-11)13-7-9-16(10-8-13)22-20(25)19(21)18(14-3-4-14)15-5-6-15;;/h7-10,14-15H,3-6,21H2,1-2H3,(H,22,25)(H,23,24);2*1H.
What are the key properties of 2-amino-3,3-dicyclopropyl-N-[4-(3,5-dimethyl-1H-pyrazol-4-yl)phenyl]prop-2-enamide;dihydrochloride?
2-amino-3,3-dicyclopropyl-N-[4-(3,5-dimethyl-1H-pyrazol-4-yl)phenyl]prop-2-enamide;dihydrochloride has a molecular weight of 409.36 g/mol, XLogP of 4.51, 5 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-3,3-dicyclopropyl-N-[4-(3,5-dimethyl-1H-pyrazol-4-yl)phenyl]prop-2-enamide;dihydrochloride is sourced from PubChem (CID 154944164), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).