N'-methyl-5-(methylideneamino)-3-(4-phenoxyphenyl)-1-[(3S)-1-prop-2-enoylpiperidin-3-yl]pyrazole-4-carboximidamide

C26H28N6O2 — CID 166933186

IUPACN'-methyl-5-(methylideneamino)-3-(4-phenoxyphenyl)-1-[(3S)-1-prop-2-enoylpiperidin-3-yl]pyrazole-4-carboximidamide
SMILESC=CC(=O)N1CCC[C@H](n2nc(-c3ccc(Oc4ccccc4)cc3)c(/C(N)=N/C)c2N=C)C1
InChIInChI=1S/C26H28N6O2/c1-4-22(33)31-16-8-9-19(17-31)32-26(29-3)23(25(27)28-2)24(30-32)18-12-14-21(15-13-18)34-20-10-6-5-7-11-20/h4-7,10-15,19H,1,3,8-9,16-17H2,2H3,(H2,27,28)/t19-/m0/s1
InChIKeyKSDPJZKMLZHDTQ-IBGZPJMESA-N
MW456.55 g/mol
LogP4.36
Rot. Bonds7

About N'-methyl-5-(methylideneamino)-3-(4-phenoxyphenyl)-1-[(3S)-1-prop-2-enoylpiperidin-3-yl]pyrazole-4-carboximidamide

N'-methyl-5-(methylideneamino)-3-(4-phenoxyphenyl)-1-[(3S)-1-prop-2-enoylpiperidin-3-yl]pyrazole-4-carboximidamide (PubChem CID 166933186) has the molecular formula C26H28N6O2 and a molecular weight of 456.55 g/mol. Its IUPAC name is N'-methyl-5-(methylideneamino)-3-(4-phenoxyphenyl)-1-[(3S)-1-prop-2-enoylpiperidin-3-yl]pyrazole-4-carboximidamide.

Molecular Properties

Compound NameN'-methyl-5-(methylideneamino)-3-(4-phenoxyphenyl)-1-[(3S)-1-prop-2-enoylpiperidin-3-yl]pyrazole-4-carboximidamide
PubChem CID166933186
Molecular FormulaC26H28N6O2
Molecular Weight456.55 g/mol
Exact Mass456.23
IUPAC NameN'-methyl-5-(methylideneamino)-3-(4-phenoxyphenyl)-1-[(3S)-1-prop-2-enoylpiperidin-3-yl]pyrazole-4-carboximidamide
SMILESC=CC(=O)N1CCC[C@H](n2nc(-c3ccc(Oc4ccccc4)cc3)c(/C(N)=N/C)c2N=C)C1
InChIInChI=1S/C26H28N6O2/c1-4-22(33)31-16-8-9-19(17-31)32-26(29-3)23(25(27)28-2)24(30-32)18-12-14-21(15-13-18)34-20-10-6-5-7-11-20/h4-7,10-15,19H,1,3,8-9,16-17H2,2H3,(H2,27,28)/t19-/m0/s1
InChIKeyKSDPJZKMLZHDTQ-IBGZPJMESA-N
XLogP4.36
TPSA98.10 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500456.55
LogP ≤ 54.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

5-amino-N-methyl-3-(4-phenoxyphenyl)-1-(1-prop-2-enoylpiperidin-3-yl)pyrazole-4-carboxamide
CID 75202756
5-(cyclopropylamino)-3-(4-phenoxyphenyl)-1-(1-prop-2-enoylpiperidin-3-yl)pyrazole-4-carboxamide
CID 75204139
5-(2-methoxyethylamino)-3-(4-phenoxyphenyl)-1-(1-prop-2-enoylpiperidin-3-yl)pyrazole-4-carboxamide
CID 75204140
5-[2-(dimethylamino)ethylamino]-3-(4-phenoxyphenyl)-1-(1-prop-2-enoylpiperidin-3-yl)pyrazole-4-carboxamide
CID 75204255
bis(1-[(3R)-3-[4-amino-3-(4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]piperidin-1-yl]prop-2-en-1-one);ethane
CID 162227905
1-[(3R)-3-[4-amino-3-(4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]piperidin-1-yl]prop-2-en-1-one;ethane
CID 160999909
4-amino-6-methyl-3-(4-phenoxyphenyl)-1-[(3R)-1-prop-2-enoylpiperidin-3-yl]pyrazolo[4,5-d]pyridazin-7-one
CID 162661772
4-amino-3-(4-phenoxyphenyl)-1-[(3R)-1-prop-2-enoylpiperidin-3-yl]-6H-pyrazolo[4,5-d]pyridazin-7-one
CID 118649285
1-[(3R)-3-[4-amino-3-(4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]piperidin-1-yl]ethanone;1-[(3R)-3-[4-amino-3-(4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]piperidin-1-yl]prop-2-en-1-one;ethene;methane;yttrium
CID 159771130
5-amino-3-(4-phenoxyphenyl)-1-[(3R)-1-prop-2-enoylpiperidin-3-yl]pyrazole-4-carboxamide;1-(1-but-2-ynoylpiperidin-4-yl)-3-(4-phenoxyphenyl)pyrazole-4-carboxamide;3-(4-phenoxyphenyl)-1-(1-prop-2-enoylpiperidin-4-yl)pyrazole-4-carboxamide
CID 161201505
1-[(3R)-3-[4-amino-3-[4-(3-phenylmethoxyphenoxy)phenyl]pyrazolo[3,4-d]pyrimidin-1-yl]piperidin-1-yl]prop-2-en-1-one
CID 90075720
ethane;1-[3-[3-(4-phenoxyphenyl)pyrazolo[4,3-c]pyridin-1-yl]pyrrolidin-1-yl]prop-2-en-1-one
CID 158391372

Frequently Asked Questions

What is the IUPAC name of N'-methyl-5-(methylideneamino)-3-(4-phenoxyphenyl)-1-[(3S)-1-prop-2-enoylpiperidin-3-yl]pyrazole-4-carboximidamide?
The IUPAC name of N'-methyl-5-(methylideneamino)-3-(4-phenoxyphenyl)-1-[(3S)-1-prop-2-enoylpiperidin-3-yl]pyrazole-4-carboximidamide (CID 166933186) is N'-methyl-5-(methylideneamino)-3-(4-phenoxyphenyl)-1-[(3S)-1-prop-2-enoylpiperidin-3-yl]pyrazole-4-carboximidamide.
What is the SMILES notation for N'-methyl-5-(methylideneamino)-3-(4-phenoxyphenyl)-1-[(3S)-1-prop-2-enoylpiperidin-3-yl]pyrazole-4-carboximidamide?
The canonical SMILES for N'-methyl-5-(methylideneamino)-3-(4-phenoxyphenyl)-1-[(3S)-1-prop-2-enoylpiperidin-3-yl]pyrazole-4-carboximidamide is C=CC(=O)N1CCC[C@H](n2nc(-c3ccc(Oc4ccccc4)cc3)c(/C(N)=N/C)c2N=C)C1.
What is the InChIKey of N'-methyl-5-(methylideneamino)-3-(4-phenoxyphenyl)-1-[(3S)-1-prop-2-enoylpiperidin-3-yl]pyrazole-4-carboximidamide?
The InChIKey is KSDPJZKMLZHDTQ-IBGZPJMESA-N. The full InChI is InChI=1S/C26H28N6O2/c1-4-22(33)31-16-8-9-19(17-31)32-26(29-3)23(25(27)28-2)24(30-32)18-12-14-21(15-13-18)34-20-10-6-5-7-11-20/h4-7,10-15,19H,1,3,8-9,16-17H2,2H3,(H2,27,28)/t19-/m0/s1.
What are the key properties of N'-methyl-5-(methylideneamino)-3-(4-phenoxyphenyl)-1-[(3S)-1-prop-2-enoylpiperidin-3-yl]pyrazole-4-carboximidamide?
N'-methyl-5-(methylideneamino)-3-(4-phenoxyphenyl)-1-[(3S)-1-prop-2-enoylpiperidin-3-yl]pyrazole-4-carboximidamide has a molecular weight of 456.55 g/mol, XLogP of 4.36, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N'-methyl-5-(methylideneamino)-3-(4-phenoxyphenyl)-1-[(3S)-1-prop-2-enoylpiperidin-3-yl]pyrazole-4-carboximidamide is sourced from PubChem (CID 166933186), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).