2-[3-[3-tert-butyl-5-[[2-ethyl-3-[(Z)-prop-1-enyl]phenyl]carbamoylamino]pyrazol-1-yl]phenyl]acetamide

C27H33N5O2 — CID 142921294

IUPAC2-[3-[3-tert-butyl-5-[[2-ethyl-3-[(Z)-prop-1-enyl]phenyl]carbamoylamino]pyrazol-1-yl]phenyl]acetamide
SMILESC/C=C\c1cccc(NC(=O)Nc2cc(C(C)(C)C)nn2-c2cccc(CC(N)=O)c2)c1CC
InChIInChI=1S/C27H33N5O2/c1-6-10-19-12-9-14-22(21(19)7-2)29-26(34)30-25-17-23(27(3,4)5)31-32(25)20-13-8-11-18(15-20)16-24(28)33/h6,8-15,17H,7,16H2,1-5H3,(H2,28,33)(H2,29,30,34)/b10-6-
InChIKeyWLRNQIVGHDZYJS-POHAHGRESA-N
MW459.59 g/mol
LogP5.44
Rot. Bonds7

About 2-[3-[3-tert-butyl-5-[[2-ethyl-3-[(Z)-prop-1-enyl]phenyl]carbamoylamino]pyrazol-1-yl]phenyl]acetamide

2-[3-[3-tert-butyl-5-[[2-ethyl-3-[(Z)-prop-1-enyl]phenyl]carbamoylamino]pyrazol-1-yl]phenyl]acetamide (PubChem CID 142921294) has the molecular formula C27H33N5O2 and a molecular weight of 459.59 g/mol. Its IUPAC name is 2-[3-[3-tert-butyl-5-[[2-ethyl-3-[(Z)-prop-1-enyl]phenyl]carbamoylamino]pyrazol-1-yl]phenyl]acetamide.

Molecular Properties

Compound Name2-[3-[3-tert-butyl-5-[[2-ethyl-3-[(Z)-prop-1-enyl]phenyl]carbamoylamino]pyrazol-1-yl]phenyl]acetamide
PubChem CID142921294
Molecular FormulaC27H33N5O2
Molecular Weight459.59 g/mol
Exact Mass459.26
IUPAC Name2-[3-[3-tert-butyl-5-[[2-ethyl-3-[(Z)-prop-1-enyl]phenyl]carbamoylamino]pyrazol-1-yl]phenyl]acetamide
SMILESC/C=C\c1cccc(NC(=O)Nc2cc(C(C)(C)C)nn2-c2cccc(CC(N)=O)c2)c1CC
InChIInChI=1S/C27H33N5O2/c1-6-10-19-12-9-14-22(21(19)7-2)29-26(34)30-25-17-23(27(3,4)5)31-32(25)20-13-8-11-18(15-20)16-24(28)33/h6,8-15,17H,7,16H2,1-5H3,(H2,28,33)(H2,29,30,34)/b10-6-
InChIKeyWLRNQIVGHDZYJS-POHAHGRESA-N
XLogP5.44
TPSA102.04 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500459.59
LogP ≤ 55.44
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Related Compounds

1-[3-tert-butyl-1-[3-(2-hydroxypropyl)phenyl]pyrazol-5-yl]-3-naphthalen-1-ylurea
CID 69338647
ethyl 3-[3-[3-tert-butyl-5-[(2,3-dichlorophenyl)carbamoylamino]pyrazol-1-yl]phenyl]propanoate
CID 58851631
N-[3-tert-butyl-1-(4-methylphenyl)pyrazol-5-yl]-2-(3-methylphenyl)acetamide
CID 67091317
1-[3-tert-butyl-1-[3-[(3,5-dioxo-2-phenyl-1,2,4-thiadiazolidin-4-yl)methyl]phenyl]pyrazol-5-yl]-3-naphthalen-1-ylurea
CID 18449848
1-[3-tert-butyl-1-[3-[(2,4,5-trioxoimidazolidin-1-yl)methyl]phenyl]pyrazol-5-yl]-3-naphthalen-1-ylurea
CID 18449843
1-(1,3-benzodioxol-5-yl)-3-[3-tert-butyl-1-[3-(2-hydroxyethyl)phenyl]pyrazol-5-yl]urea
CID 58851662
3-[3-[3-tert-butyl-5-[(2,6-dichlorophenyl)carbamoylamino]pyrazol-1-yl]phenyl]propanoic acid
CID 18449885
1-[3-tert-butyl-1-[4-(2-hydroxyethyl)phenyl]pyrazol-5-yl]-3-(2,3-difluorophenyl)urea
CID 58851702
1-[3-tert-butyl-1-[3-[(2,4,5-trioxoimidazolidin-1-yl)methyl]phenyl]pyrazol-5-yl]-3-(2,3-dichlorophenyl)urea
CID 11720684
ethyl 3-[3-[3-tert-butyl-5-[(4-methoxyphenyl)carbamoylamino]pyrazol-1-yl]phenyl]propanoate
CID 58842857
1-[3-tert-butyl-1-[3-(trifluoromethyl)phenyl]pyrazol-5-yl]-3-(2,3-dichlorophenyl)urea
CID 24968751
2-[3-[3-tert-butyl-5-(naphthalen-1-ylcarbamoylamino)pyrazol-1-yl]phenyl]propanoic acid
CID 141095324

Frequently Asked Questions

What is the IUPAC name of 2-[3-[3-tert-butyl-5-[[2-ethyl-3-[(Z)-prop-1-enyl]phenyl]carbamoylamino]pyrazol-1-yl]phenyl]acetamide?
The IUPAC name of 2-[3-[3-tert-butyl-5-[[2-ethyl-3-[(Z)-prop-1-enyl]phenyl]carbamoylamino]pyrazol-1-yl]phenyl]acetamide (CID 142921294) is 2-[3-[3-tert-butyl-5-[[2-ethyl-3-[(Z)-prop-1-enyl]phenyl]carbamoylamino]pyrazol-1-yl]phenyl]acetamide.
What is the SMILES notation for 2-[3-[3-tert-butyl-5-[[2-ethyl-3-[(Z)-prop-1-enyl]phenyl]carbamoylamino]pyrazol-1-yl]phenyl]acetamide?
The canonical SMILES for 2-[3-[3-tert-butyl-5-[[2-ethyl-3-[(Z)-prop-1-enyl]phenyl]carbamoylamino]pyrazol-1-yl]phenyl]acetamide is C/C=C\c1cccc(NC(=O)Nc2cc(C(C)(C)C)nn2-c2cccc(CC(N)=O)c2)c1CC.
What is the InChIKey of 2-[3-[3-tert-butyl-5-[[2-ethyl-3-[(Z)-prop-1-enyl]phenyl]carbamoylamino]pyrazol-1-yl]phenyl]acetamide?
The InChIKey is WLRNQIVGHDZYJS-POHAHGRESA-N. The full InChI is InChI=1S/C27H33N5O2/c1-6-10-19-12-9-14-22(21(19)7-2)29-26(34)30-25-17-23(27(3,4)5)31-32(25)20-13-8-11-18(15-20)16-24(28)33/h6,8-15,17H,7,16H2,1-5H3,(H2,28,33)(H2,29,30,34)/b10-6-.
What are the key properties of 2-[3-[3-tert-butyl-5-[[2-ethyl-3-[(Z)-prop-1-enyl]phenyl]carbamoylamino]pyrazol-1-yl]phenyl]acetamide?
2-[3-[3-tert-butyl-5-[[2-ethyl-3-[(Z)-prop-1-enyl]phenyl]carbamoylamino]pyrazol-1-yl]phenyl]acetamide has a molecular weight of 459.59 g/mol, XLogP of 5.44, 7 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-[3-tert-butyl-5-[[2-ethyl-3-[(Z)-prop-1-enyl]phenyl]carbamoylamino]pyrazol-1-yl]phenyl]acetamide is sourced from PubChem (CID 142921294), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).