[4-[methyl(prop-1-en-2-yl)amino]pyrazol-1-yl]-[4-[(3-phenoxyphenyl)methyl]piperazin-1-yl]methanone

C25H29N5O2 — CID 158577123

IUPAC[4-[methyl(prop-1-en-2-yl)amino]pyrazol-1-yl]-[4-[(3-phenoxyphenyl)methyl]piperazin-1-yl]methanone
SMILESC=C(C)N(C)c1cnn(C(=O)N2CCN(Cc3cccc(Oc4ccccc4)c3)CC2)c1
InChIInChI=1S/C25H29N5O2/c1-20(2)27(3)22-17-26-30(19-22)25(31)29-14-12-28(13-15-29)18-21-8-7-11-24(16-21)32-23-9-5-4-6-10-23/h4-11,16-17,19H,1,12-15,18H2,2-3H3
InChIKeyQXKTUWZMGAFXSY-UHFFFAOYSA-N
MW431.54 g/mol
LogP4.43
Rot. Bonds6

About [4-[methyl(prop-1-en-2-yl)amino]pyrazol-1-yl]-[4-[(3-phenoxyphenyl)methyl]piperazin-1-yl]methanone

[4-[methyl(prop-1-en-2-yl)amino]pyrazol-1-yl]-[4-[(3-phenoxyphenyl)methyl]piperazin-1-yl]methanone (PubChem CID 158577123) has the molecular formula C25H29N5O2 and a molecular weight of 431.54 g/mol. Its IUPAC name is [4-[methyl(prop-1-en-2-yl)amino]pyrazol-1-yl]-[4-[(3-phenoxyphenyl)methyl]piperazin-1-yl]methanone.

Molecular Properties

Compound Name[4-[methyl(prop-1-en-2-yl)amino]pyrazol-1-yl]-[4-[(3-phenoxyphenyl)methyl]piperazin-1-yl]methanone
PubChem CID158577123
Molecular FormulaC25H29N5O2
Molecular Weight431.54 g/mol
Exact Mass431.23
IUPAC Name[4-[methyl(prop-1-en-2-yl)amino]pyrazol-1-yl]-[4-[(3-phenoxyphenyl)methyl]piperazin-1-yl]methanone
SMILESC=C(C)N(C)c1cnn(C(=O)N2CCN(Cc3cccc(Oc4ccccc4)c3)CC2)c1
InChIInChI=1S/C25H29N5O2/c1-20(2)27(3)22-17-26-30(19-22)25(31)29-14-12-28(13-15-29)18-21-8-7-11-24(16-21)32-23-9-5-4-6-10-23/h4-11,16-17,19H,1,12-15,18H2,2-3H3
InChIKeyQXKTUWZMGAFXSY-UHFFFAOYSA-N
XLogP4.43
TPSA53.84 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500431.54
LogP ≤ 54.43
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

N-methyl-N-[1-[7-[(3-phenoxyphenyl)methyl]-2,7-diazaspiro[4.4]nonane-2-carbonyl]pyrazol-4-yl]acetamide
CID 135375590
acetaldehyde;[4-(dimethylamino)pyrazol-1-yl]-[2-[(3-phenoxyphenyl)methyl]-2,7-diazaspiro[3.5]nonan-7-yl]methanone
CID 145315954
(4-methylpyrazol-1-yl)-[4-[(4-phenoxyphenyl)methyl]piperazin-1-yl]methanone
CID 118526605
[4-[(3-phenoxyphenyl)methyl]-1,4-diazepan-1-yl]-pyrazol-1-ylmethanone
CID 155558286
N-methyl-N-[1-[4-[(4-pyrrolidin-1-ylphenyl)methyl]piperazine-1-carbonyl]pyrazol-4-yl]acetamide
CID 135375904
1-benzyl-4-[(3-phenoxyphenyl)methyl]piperazine
CID 1376909
2-phenoxy-1-[4-[(3-phenoxyphenyl)methyl]piperazin-1-yl]ethanone
CID 2878469
1-[(3aR,6aS)-5-[methyl-[(3-phenoxyphenyl)methyl]amino]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-2-carbonyl]pyrazole-4-carboxylic acid
CID 139417593
4-[[3-(3,5-difluorophenoxy)phenyl]methyl]piperazine-1-carboxylic acid
CID 142760368
2-[methyl-[1-[(3-phenoxyphenyl)methyl]piperidin-4-yl]amino]acetic acid
CID 122042964
[4-[[3-(hydroxymethyl)phenyl]methyl]piperazin-1-yl]-[4-(trifluoromethyl)pyrazol-1-yl]methanone
CID 130187567
N-methyl-N-[1-[2-[(3-pyrrolidin-1-ylphenyl)methyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-5-carbonyl]pyrazol-4-yl]acetamide
CID 135375571

Frequently Asked Questions

What is the IUPAC name of [4-[methyl(prop-1-en-2-yl)amino]pyrazol-1-yl]-[4-[(3-phenoxyphenyl)methyl]piperazin-1-yl]methanone?
The IUPAC name of [4-[methyl(prop-1-en-2-yl)amino]pyrazol-1-yl]-[4-[(3-phenoxyphenyl)methyl]piperazin-1-yl]methanone (CID 158577123) is [4-[methyl(prop-1-en-2-yl)amino]pyrazol-1-yl]-[4-[(3-phenoxyphenyl)methyl]piperazin-1-yl]methanone.
What is the SMILES notation for [4-[methyl(prop-1-en-2-yl)amino]pyrazol-1-yl]-[4-[(3-phenoxyphenyl)methyl]piperazin-1-yl]methanone?
The canonical SMILES for [4-[methyl(prop-1-en-2-yl)amino]pyrazol-1-yl]-[4-[(3-phenoxyphenyl)methyl]piperazin-1-yl]methanone is C=C(C)N(C)c1cnn(C(=O)N2CCN(Cc3cccc(Oc4ccccc4)c3)CC2)c1.
What is the InChIKey of [4-[methyl(prop-1-en-2-yl)amino]pyrazol-1-yl]-[4-[(3-phenoxyphenyl)methyl]piperazin-1-yl]methanone?
The InChIKey is QXKTUWZMGAFXSY-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H29N5O2/c1-20(2)27(3)22-17-26-30(19-22)25(31)29-14-12-28(13-15-29)18-21-8-7-11-24(16-21)32-23-9-5-4-6-10-23/h4-11,16-17,19H,1,12-15,18H2,2-3H3.
What are the key properties of [4-[methyl(prop-1-en-2-yl)amino]pyrazol-1-yl]-[4-[(3-phenoxyphenyl)methyl]piperazin-1-yl]methanone?
[4-[methyl(prop-1-en-2-yl)amino]pyrazol-1-yl]-[4-[(3-phenoxyphenyl)methyl]piperazin-1-yl]methanone has a molecular weight of 431.54 g/mol, XLogP of 4.43, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[methyl(prop-1-en-2-yl)amino]pyrazol-1-yl]-[4-[(3-phenoxyphenyl)methyl]piperazin-1-yl]methanone is sourced from PubChem (CID 158577123), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).